[(1S)-2-oxocyclohexyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

C16H17NO4S — CID 7848594

IUPAC[(1S)-2-oxocyclohexyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESO=C1CCSc2ccc(C(=O)O[C@H]3CCCCC3=O)cc2N1
InChIInChI=1S/C16H17NO4S/c18-12-3-1-2-4-13(12)21-16(20)10-5-6-14-11(9-10)17-15(19)7-8-22-14/h5-6,9,13H,1-4,7-8H2,(H,17,19)/t13-/m0/s1
InChIKeyGQLFXGVNSPCAJO-ZDUSSCGKSA-N
MW319.38 g/mol
LogP2.79
Rot. Bonds2

About [(1S)-2-oxocyclohexyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

[(1S)-2-oxocyclohexyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (PubChem CID 7848594) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is [(1S)-2-oxocyclohexyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.

Molecular Properties

Compound Name[(1S)-2-oxocyclohexyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
PubChem CID7848594
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name[(1S)-2-oxocyclohexyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESO=C1CCSc2ccc(C(=O)O[C@H]3CCCCC3=O)cc2N1
InChIInChI=1S/C16H17NO4S/c18-12-3-1-2-4-13(12)21-16(20)10-5-6-14-11(9-10)17-15(19)7-8-22-14/h5-6,9,13H,1-4,7-8H2,(H,17,19)/t13-/m0/s1
InChIKeyGQLFXGVNSPCAJO-ZDUSSCGKSA-N
XLogP2.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-oxocyclohexyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4-methylsulfanylphenyl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848841
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848262
7-[(2S)-2-methylpiperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 32747081
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848816
(2-oxocycloheptyl) benzoate
CID 12723134
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848184
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563195
2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848144
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848171
methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 30754369
2-(4-methoxyphenyl)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848552
methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate
CID 115098811

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxocyclohexyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The IUPAC name of [(1S)-2-oxocyclohexyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (CID 7848594) is [(1S)-2-oxocyclohexyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.
What is the SMILES notation for [(1S)-2-oxocyclohexyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The canonical SMILES for [(1S)-2-oxocyclohexyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is O=C1CCSc2ccc(C(=O)O[C@H]3CCCCC3=O)cc2N1.
What is the InChIKey of [(1S)-2-oxocyclohexyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The InChIKey is GQLFXGVNSPCAJO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17NO4S/c18-12-3-1-2-4-13(12)21-16(20)10-5-6-14-11(9-10)17-15(19)7-8-22-14/h5-6,9,13H,1-4,7-8H2,(H,17,19)/t13-/m0/s1.
What are the key properties of [(1S)-2-oxocyclohexyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
[(1S)-2-oxocyclohexyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxocyclohexyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is sourced from PubChem (CID 7848594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).