methyl 2-[[2-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate

C26H27N3O4S — CID 1328466

IUPACmethyl 2-[[2-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1c(NC(=O)CN[C@@H](C)c2ccccc2)sc2c1CCC2
InChIInChI=1S/C26H27N3O4S/c1-16(17-9-4-3-5-10-17)27-15-22(30)29-25-23(19-12-8-14-21(19)34-25)24(31)28-20-13-7-6-11-18(20)26(32)33-2/h3-7,9-11,13,16,27H,8,12,14-15H2,1-2H3,(H,28,31)(H,29,30)/t16-/m0/s1
InChIKeyLWCYEDGSFOEPEM-INIZCTEOSA-N
MW477.59 g/mol
LogP4.57
Rot. Bonds8

About methyl 2-[[2-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate

methyl 2-[[2-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate (PubChem CID 1328466) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate
PubChem CID1328466
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Namemethyl 2-[[2-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1c(NC(=O)CN[C@@H](C)c2ccccc2)sc2c1CCC2
InChIInChI=1S/C26H27N3O4S/c1-16(17-9-4-3-5-10-17)27-15-22(30)29-25-23(19-12-8-14-21(19)34-25)24(31)28-20-13-7-6-11-18(20)26(32)33-2/h3-7,9-11,13,16,27H,8,12,14-15H2,1-2H3,(H,28,31)(H,29,30)/t16-/m0/s1
InChIKeyLWCYEDGSFOEPEM-INIZCTEOSA-N
XLogP4.57
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 40987645
2-[[2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9131977
2-[(2-methylbenzoyl)amino]-N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4545302
4-[[3-[(2-methoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-4-oxobutanoic acid
CID 3131593
methyl 2-(3,3-diphenylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4088152
ethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9103871
methyl 2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 40986114
methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 3528104
methyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55437524
N-(2-methylphenyl)-2-(propanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4257218
5-[[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377377
methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19649796

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate (CID 1328466) is methyl 2-[[2-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1c(NC(=O)CN[C@@H](C)c2ccccc2)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate?
The InChIKey is LWCYEDGSFOEPEM-INIZCTEOSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-16(17-9-4-3-5-10-17)27-15-22(30)29-25-23(19-12-8-14-21(19)34-25)24(31)28-20-13-7-6-11-18(20)26(32)33-2/h3-7,9-11,13,16,27H,8,12,14-15H2,1-2H3,(H,28,31)(H,29,30)/t16-/m0/s1.
What are the key properties of methyl 2-[[2-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate?
methyl 2-[[2-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate has a molecular weight of 477.59 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate is sourced from PubChem (CID 1328466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).