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

C21H23N3O3S2 — CID 23998280

IUPACmethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Sc2nc3ccccc3[nH]2)sc2c1CCC(C)C2
InChIInChI=1S/C21H23N3O3S2/c1-11-8-9-13-16(10-11)29-19(17(13)20(26)27-3)24-18(25)12(2)28-21-22-14-6-4-5-7-15(14)23-21/h4-7,11-12H,8-10H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyVICFXYBLULMXDV-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.66
Rot. Bonds5

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

methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23998280) 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]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID23998280
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Namemethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Sc2nc3ccccc3[nH]2)sc2c1CCC(C)C2
InChIInChI=1S/C21H23N3O3S2/c1-11-8-9-13-16(10-11)29-19(17(13)20(26)27-3)24-18(25)12(2)28-21-22-14-6-4-5-7-15(14)23-21/h4-7,11-12H,8-10H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyVICFXYBLULMXDV-UHFFFAOYSA-N
XLogP4.66
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 ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23772402
methyl 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23914612
methyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909905
methyl 2-[(2,2-diphenylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4133244
2-[[3-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897569
methyl 6-methyl-2-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136686127
methyl 2-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18910037
methyl (6R)-2-[[(2S)-2-chloropropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970078
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 40664878
ethyl (6S)-6-methyl-2-[[(2S)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2430221
methyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789200

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23998280) is methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Sc2nc3ccccc3[nH]2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VICFXYBLULMXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-11-8-9-13-16(10-11)29-19(17(13)20(26)27-3)24-18(25)12(2)28-21-22-14-6-4-5-7-15(14)23-21/h4-7,11-12H,8-10H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 429.57 g/mol, XLogP of 4.66, 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]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23998280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).