3-[[5-[4-(butanoylamino)phenyl]-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid

C31H42N2O6S2 — CID 175102018

About 3-[[5-[4-(butanoylamino)phenyl]-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid

3-[[5-[4-(butanoylamino)phenyl]-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid (PubChem CID 175102018) has the molecular formula C31H42N2O6S2 and a molecular weight of 602.82 g/mol. Its IUPAC name is 3-[[5-[4-(butanoylamino)phenyl]-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[[5-[4-(butanoylamino)phenyl]-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
• PubChem CID: 175102018
• Molecular Formula: C31H42N2O6S2
• Molecular Weight: 602.82 g/mol
• Exact Mass: 602.25
• IUPAC Name: 3-[[5-[4-(butanoylamino)phenyl]-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
• SMILES: CCCCC1(CCCC)CN(c2ccc(NC(=O)CCC)cc2)c2cc(SC)c(OC=CC(=O)O)cc2S(=O)(=O)C1
• InChI: InChI=1S/C31H42N2O6S2/c1-5-8-16-31(17-9-6-2)21-33(24-13-11-23(12-14-24)32-29(34)10-7-3)25-19-27(40-4)26(39-18-15-30(35)36)20-28(25)41(37,38)22-31/h11-15,18-20H,5-10,16-17,21-22H2,1-4H3,(H,32,34)(H,35,36)
• InChIKey: FOTUCOVROKAEER-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.82
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(butanoylamino)phenyl]-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?

The IUPAC name of 3-[[5-[4-(butanoylamino)phenyl]-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid (CID 175102018) is 3-[[5-[4-(butanoylamino)phenyl]-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid.

What is the SMILES notation for 3-[[5-[4-(butanoylamino)phenyl]-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?

The canonical SMILES for 3-[[5-[4-(butanoylamino)phenyl]-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid is CCCCC1(CCCC)CN(c2ccc(NC(=O)CCC)cc2)c2cc(SC)c(OC=CC(=O)O)cc2S(=O)(=O)C1.

What is the InChIKey of 3-[[5-[4-(butanoylamino)phenyl]-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?

The InChIKey is FOTUCOVROKAEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O6S2/c1-5-8-16-31(17-9-6-2)21-33(24-13-11-23(12-14-24)32-29(34)10-7-3)25-19-27(40-4)26(39-18-15-30(35)36)20-28(25)41(37,38)22-31/h11-15,18-20H,5-10,16-17,21-22H2,1-4H3,(H,32,34)(H,35,36).

What are the key properties of 3-[[5-[4-(butanoylamino)phenyl]-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?

3-[[5-[4-(butanoylamino)phenyl]-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid has a molecular weight of 602.82 g/mol, XLogP of 7.42, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[4-(butanoylamino)phenyl]-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid is sourced from PubChem (CID 175102018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).