5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate

C22H16NO3S- — CID 4640829

IUPAC5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)[O-])cc32)c1
InChIInChI=1S/C22H17NO3S/c1-14-5-4-6-15(11-14)13-23-18-12-16(22(25)26)9-10-20(18)27-19-8-3-2-7-17(19)21(23)24/h2-12H,13H2,1H3,(H,25,26)/p-1
InChIKeyPQHHLEZRRVNGTF-UHFFFAOYSA-M
MW374.44 g/mol
LogP3.67
Rot. Bonds3

About 5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate

5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 4640829) has the molecular formula C22H16NO3S- and a molecular weight of 374.44 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Name5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID4640829
Molecular FormulaC22H16NO3S-
Molecular Weight374.44 g/mol
Exact Mass374.09
IUPAC Name5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)[O-])cc32)c1
InChIInChI=1S/C22H17NO3S/c1-14-5-4-6-15(11-14)13-23-18-12-16(22(25)26)9-10-20(18)27-19-8-3-2-7-17(19)21(23)24/h2-12H,13H2,1H3,(H,25,26)/p-1
InChIKeyPQHHLEZRRVNGTF-UHFFFAOYSA-M
XLogP3.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4590448
5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142419
N-benzyl-5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990744
5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3676381
5-ethyl-3-methylbenzo[b][1,4]benzothiazepin-6-one
CID 121432213
5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142267
5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20854105
diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium
CID 4062526
5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98477561
2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 22575392
N-[3-(diethylamino)propyl]-5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4077357
3-isocyanato-5-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepin-6-one
CID 53212819

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of 5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (CID 4640829) is 5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for 5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for 5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is Cc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)[O-])cc32)c1.
What is the InChIKey of 5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is PQHHLEZRRVNGTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17NO3S/c1-14-5-4-6-15(11-14)13-23-18-12-16(22(25)26)9-10-20(18)27-19-8-3-2-7-17(19)21(23)24/h2-12H,13H2,1H3,(H,25,26)/p-1.
What are the key properties of 5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is sourced from PubChem (CID 4640829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).