7-[(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C22H24N2O4S2 — CID 95089989

IUPAC7-[(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESC[C@H](CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C22H24N2O4S2/c1-15(12-22(26)24-10-8-16-4-2-3-5-17(16)14-24)30(27,28)18-6-7-20-19(13-18)23-21(25)9-11-29-20/h2-7,13,15H,8-12,14H2,1H3,(H,23,25)/t15-/m1/s1
InChIKeyFFZNRMYCIYDNKT-OAHLLOKOSA-N
MW444.58 g/mol
LogP3.26
Rot. Bonds4

About 7-[(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

7-[(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 95089989) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 7-[(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-[(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID95089989
Molecular FormulaC22H24N2O4S2
Molecular Weight444.58 g/mol
Exact Mass444.12
IUPAC Name7-[(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESC[C@H](CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C22H24N2O4S2/c1-15(12-22(26)24-10-8-16-4-2-3-5-17(16)14-24)30(27,28)18-6-7-20-19(13-18)23-21(25)9-11-29-20/h2-7,13,15H,8-12,14H2,1H3,(H,23,25)/t15-/m1/s1
InChIKeyFFZNRMYCIYDNKT-OAHLLOKOSA-N
XLogP3.26
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one with MolForge

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Launch Full Analysis

Related Compounds

7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 53122035
N-(2-ethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122026
N-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122030
(3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090064
(3S)-N-(2-methoxyethyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090012
(3S)-N-(3-chloro-4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089995
(3S)-N-(3,4-difluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090044
(3S)-N-[(4-chlorophenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089940
N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122071
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 110370943
2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one
CID 20911879
7-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 53121939

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-[(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 95089989) is 7-[(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-[(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-[(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is C[C@H](CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of 7-[(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is FFZNRMYCIYDNKT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-15(12-22(26)24-10-8-16-4-2-3-5-17(16)14-24)30(27,28)18-6-7-20-19(13-18)23-21(25)9-11-29-20/h2-7,13,15H,8-12,14H2,1H3,(H,23,25)/t15-/m1/s1.
What are the key properties of 7-[(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-[(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 444.58 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 95089989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).