2-[(3-butoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C23H28N2O5S2 — CID 35042726

IUPAC2-[(3-butoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCCCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CCC3)c1
InChIInChI=1S/C23H28N2O5S2/c1-2-3-11-30-17-7-4-6-15(13-17)21(26)25-23-20(18-8-5-9-19(18)31-23)22(27)24-16-10-12-32(28,29)14-16/h4,6-7,13,16H,2-3,5,8-12,14H2,1H3,(H,24,27)(H,25,26)/t16-/m0/s1
InChIKeyRSVVBJKVNLQRRN-INIZCTEOSA-N
MW476.62 g/mol
LogP3.58
Rot. Bonds8

About 2-[(3-butoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[(3-butoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 35042726) has the molecular formula C23H28N2O5S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[(3-butoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3-butoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID35042726
Molecular FormulaC23H28N2O5S2
Molecular Weight476.62 g/mol
Exact Mass476.14
IUPAC Name2-[(3-butoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCCCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CCC3)c1
InChIInChI=1S/C23H28N2O5S2/c1-2-3-11-30-17-7-4-6-15(13-17)21(26)25-23-20(18-8-5-9-19(18)31-23)22(27)24-16-10-12-32(28,29)14-16/h4,6-7,13,16H,2-3,5,8-12,14H2,1H3,(H,24,27)(H,25,26)/t16-/m0/s1
InChIKeyRSVVBJKVNLQRRN-INIZCTEOSA-N
XLogP3.58
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(3-butoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 35042726) is 2-[(3-butoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(3-butoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(3-butoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is CCCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CCC3)c1.
What is the InChIKey of 2-[(3-butoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is RSVVBJKVNLQRRN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N2O5S2/c1-2-3-11-30-17-7-4-6-15(13-17)21(26)25-23-20(18-8-5-9-19(18)31-23)22(27)24-16-10-12-32(28,29)14-16/h4,6-7,13,16H,2-3,5,8-12,14H2,1H3,(H,24,27)(H,25,26)/t16-/m0/s1.
What are the key properties of 2-[(3-butoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[(3-butoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 35042726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).