N-[2-(N-ethylanilino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C31H28FN3O3S — CID 20860968

About N-[2-(N-ethylanilino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-[2-(N-ethylanilino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20860968) has the molecular formula C31H28FN3O3S and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[2-(N-ethylanilino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(N-ethylanilino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 20860968
• Molecular Formula: C31H28FN3O3S
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.18
• IUPAC Name: N-[2-(N-ethylanilino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CCN(CCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2=O)c1ccccc1
• InChI: InChI=1S/C31H28FN3O3S/c1-2-34(25-8-4-3-5-9-25)19-18-33-30(36)23-14-17-29-27(20-23)35(21-22-12-15-24(32)16-13-22)31(37)26-10-6-7-11-28(26)39(29)38/h3-17,20H,2,18-19,21H2,1H3,(H,33,36)
• InChIKey: QYPULFWACFEJRD-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-ethylanilino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of N-[2-(N-ethylanilino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 20860968) is N-[2-(N-ethylanilino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for N-[2-(N-ethylanilino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N-[2-(N-ethylanilino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN(CCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2=O)c1ccccc1.

What is the InChIKey of N-[2-(N-ethylanilino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is QYPULFWACFEJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O3S/c1-2-34(25-8-4-3-5-9-25)19-18-33-30(36)23-14-17-29-27(20-23)35(21-22-12-15-24(32)16-13-22)31(37)26-10-6-7-11-28(26)39(29)38/h3-17,20H,2,18-19,21H2,1H3,(H,33,36).

What are the key properties of N-[2-(N-ethylanilino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

N-[2-(N-ethylanilino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(N-ethylanilino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20860968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).