N-cyclopropyl-6-[4-[[2-(1-oxo-1,4-thiazinan-4-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C33H31N5O4S2 — CID 72725467

About N-cyclopropyl-6-[4-[[2-(1-oxo-1,4-thiazinan-4-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-cyclopropyl-6-[4-[[2-(1-oxo-1,4-thiazinan-4-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 72725467) has the molecular formula C33H31N5O4S2 and a molecular weight of 625.78 g/mol. Its IUPAC name is N-cyclopropyl-6-[4-[[2-(1-oxo-1,4-thiazinan-4-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-6-[4-[[2-(1-oxo-1,4-thiazinan-4-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 72725467
• Molecular Formula: C33H31N5O4S2
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.18
• IUPAC Name: N-cyclopropyl-6-[4-[[2-(1-oxo-1,4-thiazinan-4-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCS(=O)CC3)cc1)CC2
• InChI: InChI=1S/C33H31N5O4S2/c39-31(26-5-3-14-34-30(26)37-16-18-44(42)19-17-37)35-23-9-7-21(8-10-23)33(41)38-15-13-22-20-28(32(40)36-24-11-12-24)43-29(22)25-4-1-2-6-27(25)38/h1-10,14,20,24H,11-13,15-19H2,(H,35,39)(H,36,40)
• InChIKey: QHWOZKLLSKOLIG-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[4-[[2-(1-oxo-1,4-thiazinan-4-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The IUPAC name of N-cyclopropyl-6-[4-[[2-(1-oxo-1,4-thiazinan-4-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 72725467) is N-cyclopropyl-6-[4-[[2-(1-oxo-1,4-thiazinan-4-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

What is the SMILES notation for N-cyclopropyl-6-[4-[[2-(1-oxo-1,4-thiazinan-4-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for N-cyclopropyl-6-[4-[[2-(1-oxo-1,4-thiazinan-4-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCS(=O)CC3)cc1)CC2.

What is the InChIKey of N-cyclopropyl-6-[4-[[2-(1-oxo-1,4-thiazinan-4-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is QHWOZKLLSKOLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O4S2/c39-31(26-5-3-14-34-30(26)37-16-18-44(42)19-17-37)35-23-9-7-21(8-10-23)33(41)38-15-13-22-20-28(32(40)36-24-11-12-24)43-29(22)25-4-1-2-6-27(25)38/h1-10,14,20,24H,11-13,15-19H2,(H,35,39)(H,36,40).

What are the key properties of N-cyclopropyl-6-[4-[[2-(1-oxo-1,4-thiazinan-4-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

N-cyclopropyl-6-[4-[[2-(1-oxo-1,4-thiazinan-4-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 625.78 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-6-[4-[[2-(1-oxo-1,4-thiazinan-4-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 72725467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).