1-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-4,5-dihydro-2H-1-benzothiepin-5-yl]phenyl]-3-[(2R)-3-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]urea

C38H51N3O6S — CID 143885343

About 1-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-4,5-dihydro-2H-1-benzothiepin-5-yl]phenyl]-3-[(2R)-3-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]urea

1-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-4,5-dihydro-2H-1-benzothiepin-5-yl]phenyl]-3-[(2R)-3-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]urea (PubChem CID 143885343) has the molecular formula C38H51N3O6S and a molecular weight of 677.91 g/mol. Its IUPAC name is 1-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-4,5-dihydro-2H-1-benzothiepin-5-yl]phenyl]-3-[(2R)-3-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-4,5-dihydro-2H-1-benzothiepin-5-yl]phenyl]-3-[(2R)-3-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]urea
• PubChem CID: 143885343
• Molecular Formula: C38H51N3O6S
• Molecular Weight: 677.91 g/mol
• Exact Mass: 677.35
• IUPAC Name: 1-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-4,5-dihydro-2H-1-benzothiepin-5-yl]phenyl]-3-[(2R)-3-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]urea
• SMILES: CCCC[C@]1(CC)CSc2ccc(N(C)C)cc2C(c2cccc(NC(=O)N[C@@H]3OC(CO)CC(OCc4ccccc4)C3O)c2)C1O
• InChI: InChI=1S/C38H51N3O6S/c1-5-7-18-38(6-2)24-48-32-17-16-28(41(3)4)20-30(32)33(35(38)44)26-14-11-15-27(19-26)39-37(45)40-36-34(43)31(21-29(22-42)47-36)46-23-25-12-9-8-10-13-25/h8-17,19-20,29,31,33-36,42-44H,5-7,18,21-24H2,1-4H3,(H2,39,40,45)/t29?,31?,33?,34?,35?,36-,38-/m1/s1
• InChIKey: UZDFJBZQFYPAQK-ORQICTPCSA-N
• XLogP: 6.11
• TPSA: 123.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.91
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-4,5-dihydro-2H-1-benzothiepin-5-yl]phenyl]-3-[(2R)-3-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]urea?

The IUPAC name of 1-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-4,5-dihydro-2H-1-benzothiepin-5-yl]phenyl]-3-[(2R)-3-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]urea (CID 143885343) is 1-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-4,5-dihydro-2H-1-benzothiepin-5-yl]phenyl]-3-[(2R)-3-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]urea.

What is the SMILES notation for 1-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-4,5-dihydro-2H-1-benzothiepin-5-yl]phenyl]-3-[(2R)-3-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]urea?

The canonical SMILES for 1-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-4,5-dihydro-2H-1-benzothiepin-5-yl]phenyl]-3-[(2R)-3-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]urea is CCCC[C@]1(CC)CSc2ccc(N(C)C)cc2C(c2cccc(NC(=O)N[C@@H]3OC(CO)CC(OCc4ccccc4)C3O)c2)C1O.

What is the InChIKey of 1-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-4,5-dihydro-2H-1-benzothiepin-5-yl]phenyl]-3-[(2R)-3-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]urea?

The InChIKey is UZDFJBZQFYPAQK-ORQICTPCSA-N. The full InChI is InChI=1S/C38H51N3O6S/c1-5-7-18-38(6-2)24-48-32-17-16-28(41(3)4)20-30(32)33(35(38)44)26-14-11-15-27(19-26)39-37(45)40-36-34(43)31(21-29(22-42)47-36)46-23-25-12-9-8-10-13-25/h8-17,19-20,29,31,33-36,42-44H,5-7,18,21-24H2,1-4H3,(H2,39,40,45)/t29?,31?,33?,34?,35?,36-,38-/m1/s1.

What are the key properties of 1-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-4,5-dihydro-2H-1-benzothiepin-5-yl]phenyl]-3-[(2R)-3-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]urea?

1-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-4,5-dihydro-2H-1-benzothiepin-5-yl]phenyl]-3-[(2R)-3-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]urea has a molecular weight of 677.91 g/mol, XLogP of 6.11, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-4,5-dihydro-2H-1-benzothiepin-5-yl]phenyl]-3-[(2R)-3-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]urea is sourced from PubChem (CID 143885343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).