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

C21H23N3O3S2 — CID 23998266

IUPACmethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Sc2nc3ccccc3[nH]2)sc2c1CCCCC2
InChIInChI=1S/C21H23N3O3S2/c1-12(28-21-22-14-9-6-7-10-15(14)23-21)18(25)24-19-17(20(26)27-2)13-8-4-3-5-11-16(13)29-19/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyZIEXYDFDSGELIE-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.80
Rot. Bonds5

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

methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 23998266) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID23998266
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Namemethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Sc2nc3ccccc3[nH]2)sc2c1CCCCC2
InChIInChI=1S/C21H23N3O3S2/c1-12(28-21-22-14-9-6-7-10-15(14)23-21)18(25)24-19-17(20(26)27-2)13-8-4-3-5-11-16(13)29-19/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyZIEXYDFDSGELIE-UHFFFAOYSA-N
XLogP4.80
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23772402
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]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 23998266) is methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Sc2nc3ccccc3[nH]2)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is ZIEXYDFDSGELIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-12(28-21-22-14-9-6-7-10-15(14)23-21)18(25)24-19-17(20(26)27-2)13-8-4-3-5-11-16(13)29-19/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 429.57 g/mol, XLogP of 4.80, 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]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 23998266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).