methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate

C18H16N2O4S — CID 30754369

IUPACmethyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)NC(=O)CCS3)c1
InChIInChI=1S/C18H16N2O4S/c1-24-18(23)12-3-2-4-13(9-12)19-17(22)11-5-6-15-14(10-11)20-16(21)7-8-25-15/h2-6,9-10H,7-8H2,1H3,(H,19,22)(H,20,21)
InChIKeyOCXYKNLQGSRBRZ-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.16
Rot. Bonds3

About methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate

methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate (PubChem CID 30754369) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
PubChem CID30754369
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Namemethyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)NC(=O)CCS3)c1
InChIInChI=1S/C18H16N2O4S/c1-24-18(23)12-3-2-4-13(9-12)19-17(22)11-5-6-15-14(10-11)20-16(21)7-8-25-15/h2-6,9-10H,7-8H2,1H3,(H,19,22)(H,20,21)
InChIKeyOCXYKNLQGSRBRZ-UHFFFAOYSA-N
XLogP3.16
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 29371322
propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 32753148
methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate
CID 115098811
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848105
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 56509196
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848447
[4-[(2-methoxybenzoyl)amino]phenyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 26700219
N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 30683339
3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide
CID 24643274
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563145
N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 17482927
N-[3-(2-methoxyethoxy)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 55879605

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate (CID 30754369) is methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc3c(c2)NC(=O)CCS3)c1.
What is the InChIKey of methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate?
The InChIKey is OCXYKNLQGSRBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-24-18(23)12-3-2-4-13(9-12)19-17(22)11-5-6-15-14(10-11)20-16(21)7-8-25-15/h2-6,9-10H,7-8H2,1H3,(H,19,22)(H,20,21).
What are the key properties of methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate?
methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate has a molecular weight of 356.40 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate is sourced from PubChem (CID 30754369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).