ethane;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid

C33H46N4O7S2 — CID 145202076

IUPACethane;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid
SMILESCC.CC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)O)ccc3s1)CCN(C(=O)OC(C)(C)C)C2)C(=O)OC(C)(C)C
InChIInChI=1S/C31H40N4O7S2.C2H6/c1-17(2)35(29(40)42-31(6,7)8)14-12-23(36)33-26-24(25-32-20-15-18(27(37)38)9-10-21(20)43-25)19-11-13-34(16-22(19)44-26)28(39)41-30(3,4)5;1-2/h9-10,15,17H,11-14,16H2,1-8H3,(H,33,36)(H,37,38);1-2H3
InChIKeyLMNIJJOPOHBHNA-UHFFFAOYSA-N
MW674.89 g/mol
LogP8.02
Rot. Bonds7

About ethane;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid

ethane;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid (PubChem CID 145202076) has the molecular formula C33H46N4O7S2 and a molecular weight of 674.89 g/mol. Its IUPAC name is ethane;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Nameethane;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid
PubChem CID145202076
Molecular FormulaC33H46N4O7S2
Molecular Weight674.89 g/mol
Exact Mass674.28
IUPAC Nameethane;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid
SMILESCC.CC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)O)ccc3s1)CCN(C(=O)OC(C)(C)C)C2)C(=O)OC(C)(C)C
InChIInChI=1S/C31H40N4O7S2.C2H6/c1-17(2)35(29(40)42-31(6,7)8)14-12-23(36)33-26-24(25-32-20-15-18(27(37)38)9-10-21(20)43-25)19-11-13-34(16-22(19)44-26)28(39)41-30(3,4)5;1-2/h9-10,15,17H,11-14,16H2,1-8H3,(H,33,36)(H,37,38);1-2H3
InChIKeyLMNIJJOPOHBHNA-UHFFFAOYSA-N
XLogP8.02
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethane;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[3-(1,3-Benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid
CID 2811898
Methyl 2-(2-acetamido-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazole-5-carboxylate
CID 124111780
N-(2-methoxyethyl)-2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxamide
CID 124111898
2-[2-[3-(Propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid
CID 124112005
N,N-dimethyl-2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxamide
CID 124117854
N-phenyl-2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxamide
CID 124118030
N-[3-[5-(1-hydroxyethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
CID 155555890
N-[3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
CID 124118077
3-(1,3-Benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylic acid
CID 49852733
2-[2-(3-methyl-5-oxo-4-phenyl-2H-pyrrol-1-yl)propan-2-yl]-1,3-benzothiazole-5-carboxylic acid
CID 76334728
tert-butyl 2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 124117883
Methyl 4-{[3-(1,3-benzothiazol-2-YL)-6-(propan-2-YL)-4H,5H,6H,7H-thieno[2,3-C]pyridin-2-YL]carbamoyl}benzoate
CID 4054090

Frequently Asked Questions

What is the IUPAC name of ethane;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of ethane;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid (CID 145202076) is ethane;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for ethane;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for ethane;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid is CC.CC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)O)ccc3s1)CCN(C(=O)OC(C)(C)C)C2)C(=O)OC(C)(C)C.
What is the InChIKey of ethane;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is LMNIJJOPOHBHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O7S2.C2H6/c1-17(2)35(29(40)42-31(6,7)8)14-12-23(36)33-26-24(25-32-20-15-18(27(37)38)9-10-21(20)43-25)19-11-13-34(16-22(19)44-26)28(39)41-30(3,4)5;1-2/h9-10,15,17H,11-14,16H2,1-8H3,(H,33,36)(H,37,38);1-2H3.
What are the key properties of ethane;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid?
ethane;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 674.89 g/mol, XLogP of 8.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 145202076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).