methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C22H25N3O3S2 — CID 23772402

IUPACmethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Sc2nc3ccccc3[nH]2)sc2c1CCCCCC2
InChIInChI=1S/C22H25N3O3S2/c1-13(29-22-23-15-10-7-8-11-16(15)24-22)19(26)25-20-18(21(27)28-2)14-9-5-3-4-6-12-17(14)30-20/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyOCVNSNDXMNNMST-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.19
Rot. Bonds5

About methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 23772402) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID23772402
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Namemethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Sc2nc3ccccc3[nH]2)sc2c1CCCCCC2
InChIInChI=1S/C22H25N3O3S2/c1-13(29-22-23-15-10-7-8-11-16(15)24-22)19(26)25-20-18(21(27)28-2)14-9-5-3-4-6-12-17(14)30-20/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyOCVNSNDXMNNMST-UHFFFAOYSA-N
XLogP5.19
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23998266
methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23998280
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 40664878
methyl 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23998292
methyl 2-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23914616
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 7220727
ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1117418
ethyl 2-[[(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136865695
ethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136865694
ethyl 2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3988348
methyl 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23830387
ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41060609

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 23772402) is methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Sc2nc3ccccc3[nH]2)sc2c1CCCCCC2.
What is the InChIKey of methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is OCVNSNDXMNNMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-13(29-22-23-15-10-7-8-11-16(15)24-22)19(26)25-20-18(21(27)28-2)14-9-5-3-4-6-12-17(14)30-20/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 23772402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).