1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea

C23H21N3O3S — CID 172627230

IUPAC1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
SMILESCOCCN1C(=O)c2ccccc2Sc2cc(NC(=O)Nc3ccccc3)ccc21
InChIInChI=1S/C23H21N3O3S/c1-29-14-13-26-19-12-11-17(25-23(28)24-16-7-3-2-4-8-16)15-21(19)30-20-10-6-5-9-18(20)22(26)27/h2-12,15H,13-14H2,1H3,(H2,24,25,28)
InChIKeyQCVDDXJQUXOKHH-UHFFFAOYSA-N
MW419.51 g/mol
LogP5.09
Rot. Bonds5

About 1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea

1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea (PubChem CID 172627230) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
PubChem CID172627230
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
SMILESCOCCN1C(=O)c2ccccc2Sc2cc(NC(=O)Nc3ccccc3)ccc21
InChIInChI=1S/C23H21N3O3S/c1-29-14-13-26-19-12-11-17(25-23(28)24-16-7-3-2-4-8-16)15-21(19)30-20-10-6-5-9-18(20)22(26)27/h2-12,15H,13-14H2,1H3,(H2,24,25,28)
InChIKeyQCVDDXJQUXOKHH-UHFFFAOYSA-N
XLogP5.09
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
CID 172627483
3-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzene-1,3-dicarboxamide
CID 172627475
N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 50808245
3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide
CID 172627261
6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide
CID 172627315
2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 172627366
N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
CID 172627320
2-[(4-fluorophenyl)methylamino]-5-(2-methoxyethyl)benzo[b][1,4]benzothiazepin-6-one
CID 172627302
1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea
CID 46361269
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea
CID 46271263
N-[6-(2-methoxyethyl)-5-oxopyrido[4,3-b][1,5]benzothiazepin-9-yl]furan-3-carboxamide
CID 172627442
1-cyclohexyl-3-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]urea
CID 172627314

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea (CID 172627230) is 1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea is COCCN1C(=O)c2ccccc2Sc2cc(NC(=O)Nc3ccccc3)ccc21.
What is the InChIKey of 1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea?
The InChIKey is QCVDDXJQUXOKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-29-14-13-26-19-12-11-17(25-23(28)24-16-7-3-2-4-8-16)15-21(19)30-20-10-6-5-9-18(20)22(26)27/h2-12,15H,13-14H2,1H3,(H2,24,25,28).
What are the key properties of 1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea?
1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea has a molecular weight of 419.51 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea is sourced from PubChem (CID 172627230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).