ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C20H22N4O3S2 — CID 1071314

IUPACethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3[nH]2)sc2c1CCN(C)C2
InChIInChI=1S/C20H22N4O3S2/c1-3-27-19(26)17-12-8-9-24(2)10-15(12)29-18(17)23-16(25)11-28-20-21-13-6-4-5-7-14(13)22-20/h4-7H,3,8-11H2,1-2H3,(H,21,22)(H,23,25)
InChIKeyHBONRWRXLQKJNI-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.52
Rot. Bonds6

About ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 1071314) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID1071314
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Nameethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3[nH]2)sc2c1CCN(C)C2
InChIInChI=1S/C20H22N4O3S2/c1-3-27-19(26)17-12-8-9-24(2)10-15(12)29-18(17)23-16(25)11-28-20-21-13-6-4-5-7-14(13)22-20/h4-7H,3,8-11H2,1-2H3,(H,21,22)(H,23,25)
InChIKeyHBONRWRXLQKJNI-UHFFFAOYSA-N
XLogP3.52
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 6-methyl-2-{[(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)acetyl]amino}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 5734646
2-[2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
CID 649609
methyl 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2085755
Methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2395688
ethyl 5-amino-4-cyano-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 2545743
Diethyl 5-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2998019
ethyl 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2999022
ethyl 2,5-dimethyl-4-[2-(1-propylbenzimidazol-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 3415531
2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 4968677
ethyl 4-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 5030363
ethyl 5,5,7,7-tetramethyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 24982696
Ethyl 4,5-dimethyl-2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 4264682

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 1071314) is ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3[nH]2)sc2c1CCN(C)C2.
What is the InChIKey of ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is HBONRWRXLQKJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-3-27-19(26)17-12-8-9-24(2)10-15(12)29-18(17)23-16(25)11-28-20-21-13-6-4-5-7-14(13)22-20/h4-7H,3,8-11H2,1-2H3,(H,21,22)(H,23,25).
What are the key properties of ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 430.56 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 1071314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).