1-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea

C25H21N3O3S — CID 172627483

About 1-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea

1-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea (PubChem CID 172627483) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 1-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
• PubChem CID: 172627483
• Molecular Formula: C25H21N3O3S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.13
• IUPAC Name: 1-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
• SMILES: C#CCOCCN1C(=O)c2ccccc2Sc2cc(NC(=O)Nc3ccccc3)ccc21
• InChI: InChI=1S/C25H21N3O3S/c1-2-15-31-16-14-28-21-13-12-19(27-25(30)26-18-8-4-3-5-9-18)17-23(21)32-22-11-7-6-10-20(22)24(28)29/h1,3-13,17H,14-16H2,(H2,26,27,30)
• InChIKey: IZIVVZJTRRWAML-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea?

The IUPAC name of 1-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea (CID 172627483) is 1-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea.

What is the SMILES notation for 1-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea?

The canonical SMILES for 1-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea is C#CCOCCN1C(=O)c2ccccc2Sc2cc(NC(=O)Nc3ccccc3)ccc21.

What is the InChIKey of 1-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea?

The InChIKey is IZIVVZJTRRWAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-2-15-31-16-14-28-21-13-12-19(27-25(30)26-18-8-4-3-5-9-18)17-23(21)32-22-11-7-6-10-20(22)24(28)29/h1,3-13,17H,14-16H2,(H2,26,27,30).

What are the key properties of 1-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea?

1-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea has a molecular weight of 443.53 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea is sourced from PubChem (CID 172627483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).