1-cyclopropylsulfanyl-3-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]urea

C31H29N5O3S2 — CID 167045409

About 1-cyclopropylsulfanyl-3-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]urea

1-cyclopropylsulfanyl-3-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]urea (PubChem CID 167045409) has the molecular formula C31H29N5O3S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is 1-cyclopropylsulfanyl-3-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]urea.

Molecular Properties

• Compound Name: 1-cyclopropylsulfanyl-3-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]urea
• PubChem CID: 167045409
• Molecular Formula: C31H29N5O3S2
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.17
• IUPAC Name: 1-cyclopropylsulfanyl-3-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]urea
• SMILES: O=C(NSC1CC1)Nc1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N3CCOc4ccccc4C3)n1)CC2
• InChI: InChI=1S/C31H29N5O3S2/c37-30(24-8-5-11-27(32-24)35-16-17-39-26-10-4-1-6-21(26)19-35)36-15-14-20-18-28(33-31(38)34-41-22-12-13-22)40-29(20)23-7-2-3-9-25(23)36/h1-11,18,22H,12-17,19H2,(H2,33,34,38)
• InChIKey: GMNXGFJMPZTFQQ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfanyl-3-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]urea?

The IUPAC name of 1-cyclopropylsulfanyl-3-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]urea (CID 167045409) is 1-cyclopropylsulfanyl-3-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]urea.

What is the SMILES notation for 1-cyclopropylsulfanyl-3-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]urea?

The canonical SMILES for 1-cyclopropylsulfanyl-3-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]urea is O=C(NSC1CC1)Nc1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N3CCOc4ccccc4C3)n1)CC2.

What is the InChIKey of 1-cyclopropylsulfanyl-3-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]urea?

The InChIKey is GMNXGFJMPZTFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3S2/c37-30(24-8-5-11-27(32-24)35-16-17-39-26-10-4-1-6-21(26)19-35)36-15-14-20-18-28(33-31(38)34-41-22-12-13-22)40-29(20)23-7-2-3-9-25(23)36/h1-11,18,22H,12-17,19H2,(H2,33,34,38).

What are the key properties of 1-cyclopropylsulfanyl-3-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]urea?

1-cyclopropylsulfanyl-3-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]urea has a molecular weight of 583.74 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropylsulfanyl-3-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]urea is sourced from PubChem (CID 167045409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).