(3S)-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-3-(propylsulfonylamino)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide

C21H25N3O4S3 — CID 10719482

IUPAC(3S)-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-3-(propylsulfonylamino)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
SMILESCCCS(=O)(=O)N[C@@H]1CSc2ccc(C(N)=O)cc2N(Cc2ccc(SC)cc2)C1=O
InChIInChI=1S/C21H25N3O4S3/c1-3-10-31(27,28)23-17-13-30-19-9-6-15(20(22)25)11-18(19)24(21(17)26)12-14-4-7-16(29-2)8-5-14/h4-9,11,17,23H,3,10,12-13H2,1-2H3,(H2,22,25)/t17-/m1/s1
InChIKeyCAACBAVDGLTYHK-QGZVFWFLSA-N
MW479.65 g/mol
LogP2.84
Rot. Bonds8

About (3S)-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-3-(propylsulfonylamino)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide

(3S)-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-3-(propylsulfonylamino)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (PubChem CID 10719482) has the molecular formula C21H25N3O4S3 and a molecular weight of 479.65 g/mol. Its IUPAC name is (3S)-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-3-(propylsulfonylamino)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(3S)-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-3-(propylsulfonylamino)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
PubChem CID10719482
Molecular FormulaC21H25N3O4S3
Molecular Weight479.65 g/mol
Exact Mass479.10
IUPAC Name(3S)-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-3-(propylsulfonylamino)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
SMILESCCCS(=O)(=O)N[C@@H]1CSc2ccc(C(N)=O)cc2N(Cc2ccc(SC)cc2)C1=O
InChIInChI=1S/C21H25N3O4S3/c1-3-10-31(27,28)23-17-13-30-19-9-6-15(20(22)25)11-18(19)24(21(17)26)12-14-4-7-16(29-2)8-5-14/h4-9,11,17,23H,3,10,12-13H2,1-2H3,(H2,22,25)/t17-/m1/s1
InChIKeyCAACBAVDGLTYHK-QGZVFWFLSA-N
XLogP2.84
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid
CID 134608902
(3R)-3-(2-chloroethylcarbamoylamino)-4-oxo-5-(thiophen-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
CID 10527022
(3R)-N-butyl-3-(methylamino)-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
CID 145147823
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-4-oxo-7-(2-propoxyacetyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 162073750
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609320
tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134608981
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
CID 134608788
tert-butyl N-[(3R)-7-(hydrazinecarbonyl)-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164874041
(3R)-3-amino-5-[(4-tert-butylphenyl)methyl]-4-oxo-N-propan-2-yl-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 134608943
tert-butyl N-[(3R)-5-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609114
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(4-hydroxy-4-methylpentanoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 147578338
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(thiadiazol-4-yl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid
CID 134609163

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-3-(propylsulfonylamino)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of (3S)-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-3-(propylsulfonylamino)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (CID 10719482) is (3S)-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-3-(propylsulfonylamino)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for (3S)-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-3-(propylsulfonylamino)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (3S)-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-3-(propylsulfonylamino)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide is CCCS(=O)(=O)N[C@@H]1CSc2ccc(C(N)=O)cc2N(Cc2ccc(SC)cc2)C1=O.
What is the InChIKey of (3S)-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-3-(propylsulfonylamino)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The InChIKey is CAACBAVDGLTYHK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N3O4S3/c1-3-10-31(27,28)23-17-13-30-19-9-6-15(20(22)25)11-18(19)24(21(17)26)12-14-4-7-16(29-2)8-5-14/h4-9,11,17,23H,3,10,12-13H2,1-2H3,(H2,22,25)/t17-/m1/s1.
What are the key properties of (3S)-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-3-(propylsulfonylamino)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
(3S)-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-3-(propylsulfonylamino)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide has a molecular weight of 479.65 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-3-(propylsulfonylamino)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 10719482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).