1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane

C103H131N8O12S8+ — CID 158151692

About 1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane

1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane (PubChem CID 158151692) has the molecular formula C103H131N8O12S8+ and a molecular weight of 1929.76 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane
• PubChem CID: 158151692
• Molecular Formula: C103H131N8O12S8+
• Molecular Weight: 1929.76 g/mol
• Exact Mass: 1927.76
• IUPAC Name: 1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane
• SMILES: C.COCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2C.COCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2C.[CH2+]OCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CC(C)NC2
• InChI: InChI=1S/2C28H36N2O4S2.C23H28N2O2S2.C23H27N2O2S2.CH4/c1-18-25-20(14-15-30(18)27(32)34-28(2,3)4)24(26-29-21-12-8-9-13-22(21)36-26)23(35-25)17-19(31)11-7-6-10-16-33-5;1-18-15-20-24(17-30(18)27(32)34-28(2,3)4)35-23(16-19(31)11-7-6-10-14-33-5)25(20)26-29-21-12-8-9-13-22(21)36-26;1-15-22-17(11-12-24-15)21(23-25-18-9-5-6-10-19(18)29-23)20(28-22)14-16(26)8-4-3-7-13-27-2;1-15-12-17-21(14-24-15)28-20(13-16(26)8-4-3-7-11-27-2)22(17)23-25-18-9-5-6-10-19(18)29-23;/h2*8-9,12-13,18H,6-7,10-11,14-17H2,1-5H3;5-6,9-10,15,24H,3-4,7-8,11-14H2,1-2H3;5-6,9-10,15,24H,2-4,7-8,11-14H2,1H3;1H4/q;;;+1
• InChIKey: FVEPAFHEKUSQME-UHFFFAOYSA-N
• XLogP: 25.95
• TPSA: 239.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 36
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1929.76
LogP ≤ 5	25.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane?

The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane (CID 158151692) is 1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane.

What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane?

The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane is C.COCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2C.COCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2C.[CH2+]OCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CC(C)NC2.

What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane?

The InChIKey is FVEPAFHEKUSQME-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H36N2O4S2.C23H28N2O2S2.C23H27N2O2S2.CH4/c1-18-25-20(14-15-30(18)27(32)34-28(2,3)4)24(26-29-21-12-8-9-13-22(21)36-26)23(35-25)17-19(31)11-7-6-10-16-33-5;1-18-15-20-24(17-30(18)27(32)34-28(2,3)4)35-23(16-19(31)11-7-6-10-14-33-5)25(20)26-29-21-12-8-9-13-22(21)36-26;1-15-22-17(11-12-24-15)21(23-25-18-9-5-6-10-19(18)29-23)20(28-22)14-16(26)8-4-3-7-13-27-2;1-15-12-17-21(14-24-15)28-20(13-16(26)8-4-3-7-11-27-2)22(17)23-25-18-9-5-6-10-19(18)29-23;/h2*8-9,12-13,18H,6-7,10-11,14-17H2,1-5H3;5-6,9-10,15,24H,3-4,7-8,11-14H2,1-2H3;5-6,9-10,15,24H,2-4,7-8,11-14H2,1H3;1H4/q;;;+1;.

What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane?

1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane has a molecular weight of 1929.76 g/mol, XLogP of 25.95, 36 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane is sourced from PubChem (CID 158151692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).