methyl 2-[(3-butoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C20H23NO4S — CID 4956509

IUPACmethyl 2-[(3-butoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)c1
InChIInChI=1S/C20H23NO4S/c1-3-4-11-25-14-8-5-7-13(12-14)18(22)21-19-17(20(23)24-2)15-9-6-10-16(15)26-19/h5,7-8,12H,3-4,6,9-11H2,1-2H3,(H,21,22)
InChIKeyLIQGNYFZRKWQRS-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.45
Rot. Bonds7

About methyl 2-[(3-butoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[(3-butoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4956509) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is methyl 2-[(3-butoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-butoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4956509
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Namemethyl 2-[(3-butoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)c1
InChIInChI=1S/C20H23NO4S/c1-3-4-11-25-14-8-5-7-13(12-14)18(22)21-19-17(20(23)24-2)15-9-6-10-16(15)26-19/h5,7-8,12H,3-4,6,9-11H2,1-2H3,(H,21,22)
InChIKeyLIQGNYFZRKWQRS-UHFFFAOYSA-N
XLogP4.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[3-(2-phenylethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17134312
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
propan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 4073946
2-[(3-butoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35042726
methyl 2-[(3-bromobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1184473
methyl 2-[(3-ethylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579073
methyl 2-[3-(4-butoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4138198
methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267113
methyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1167079
methyl 2-[[2-(2-phenoxyethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4954303
ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160
methyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55680652

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-butoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3-butoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4956509) is methyl 2-[(3-butoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-butoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3-butoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)c1.
What is the InChIKey of methyl 2-[(3-butoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is LIQGNYFZRKWQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-3-4-11-25-14-8-5-7-13(12-14)18(22)21-19-17(20(23)24-2)15-9-6-10-16(15)26-19/h5,7-8,12H,3-4,6,9-11H2,1-2H3,(H,21,22).
What are the key properties of methyl 2-[(3-butoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[(3-butoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-butoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4956509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).