tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine

C52H68N8O8S4 — CID 158747526

IUPACtert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine
SMILESC=CC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.COCCN.COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C26H34N4O4S2.C23H25N3O3S2.C3H9NO/c1-16-6-7-19-18(14-16)28-23(35-19)22-17-9-12-30(25(32)34-26(2,3)4)15-20(17)36-24(22)29-21(31)8-10-27-11-13-33-5;1-6-18(27)25-21-19(20-24-15-11-13(2)7-8-16(15)30-20)14-9-10-26(12-17(14)31-21)22(28)29-23(3,4)5;1-5-3-2-4/h6-7,14,27H,8-13,15H2,1-5H3,(H,29,31);6-8,11H,1,9-10,12H2,2-5H3,(H,25,27);2-4H2,1H3
InChIKeyINBFOEKUBREKPJ-UHFFFAOYSA-N
MW1061.43 g/mol
LogP10.53
Rot. Bonds13

About tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine

tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine (PubChem CID 158747526) has the molecular formula C52H68N8O8S4 and a molecular weight of 1061.43 g/mol. Its IUPAC name is tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine.

Molecular Properties

Compound Nametert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine
PubChem CID158747526
Molecular FormulaC52H68N8O8S4
Molecular Weight1061.43 g/mol
Exact Mass1060.40
IUPAC Nametert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine
SMILESC=CC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.COCCN.COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C26H34N4O4S2.C23H25N3O3S2.C3H9NO/c1-16-6-7-19-18(14-16)28-23(35-19)22-17-9-12-30(25(32)34-26(2,3)4)15-20(17)36-24(22)29-21(31)8-10-27-11-13-33-5;1-6-18(27)25-21-19(20-24-15-11-13(2)7-8-16(15)30-20)14-9-10-26(12-17(14)31-21)22(28)29-23(3,4)5;1-5-3-2-4/h6-7,14,27H,8-13,15H2,1-5H3,(H,29,31);6-8,11H,1,9-10,12H2,2-5H3,(H,25,27);2-4H2,1H3
InChIKeyINBFOEKUBREKPJ-UHFFFAOYSA-N
XLogP10.53
TPSA199.57 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.43
LogP ≤ 510.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine?
The IUPAC name of tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine (CID 158747526) is tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine.
What is the SMILES notation for tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine?
The canonical SMILES for tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine is C=CC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.COCCN.COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine?
The InChIKey is INBFOEKUBREKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S2.C23H25N3O3S2.C3H9NO/c1-16-6-7-19-18(14-16)28-23(35-19)22-17-9-12-30(25(32)34-26(2,3)4)15-20(17)36-24(22)29-21(31)8-10-27-11-13-33-5;1-6-18(27)25-21-19(20-24-15-11-13(2)7-8-16(15)30-20)14-9-10-26(12-17(14)31-21)22(28)29-23(3,4)5;1-5-3-2-4/h6-7,14,27H,8-13,15H2,1-5H3,(H,29,31);6-8,11H,1,9-10,12H2,2-5H3,(H,25,27);2-4H2,1H3.
What are the key properties of tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine?
tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine has a molecular weight of 1061.43 g/mol, XLogP of 10.53, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine is sourced from PubChem (CID 158747526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).