ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

C24H30N4O4S2 — CID 24979189

IUPACethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccc(OC)cc3[nH]2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C24H30N4O4S2/c1-7-32-21(30)18-14-11-23(2,3)28-24(4,5)19(14)34-20(18)27-17(29)12-33-22-25-15-9-8-13(31-6)10-16(15)26-22/h8-10,28H,7,11-12H2,1-6H3,(H,25,26)(H,27,29)
InChIKeyLXGZNNABXCXEKR-UHFFFAOYSA-N
MW502.66 g/mol
LogP4.70
Rot. Bonds7

About ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 24979189) has the molecular formula C24H30N4O4S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID24979189
Molecular FormulaC24H30N4O4S2
Molecular Weight502.66 g/mol
Exact Mass502.17
IUPAC Nameethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccc(OC)cc3[nH]2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C24H30N4O4S2/c1-7-32-21(30)18-14-11-23(2,3)28-24(4,5)19(14)34-20(18)27-17(29)12-33-22-25-15-9-8-13(31-6)10-16(15)26-22/h8-10,28H,7,11-12H2,1-6H3,(H,25,26)(H,27,29)
InChIKeyLXGZNNABXCXEKR-UHFFFAOYSA-N
XLogP4.70
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (CID 24979189) is ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3ccc(OC)cc3[nH]2)sc2c1CC(C)(C)NC2(C)C.
What is the InChIKey of ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is LXGZNNABXCXEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S2/c1-7-32-21(30)18-14-11-23(2,3)28-24(4,5)19(14)34-20(18)27-17(29)12-33-22-25-15-9-8-13(31-6)10-16(15)26-22/h8-10,28H,7,11-12H2,1-6H3,(H,25,26)(H,27,29).
What are the key properties of ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 502.66 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 24979189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).