4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine

C16H15NS — CID 11391140

IUPAC4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine
SMILESCC1=Nc2ccccc2SC(c2ccccc2)C1
InChIInChI=1S/C16H15NS/c1-12-11-16(13-7-3-2-4-8-13)18-15-10-6-5-9-14(15)17-12/h2-10,16H,11H2,1H3
InChIKeyRGNOVJJNIDKLMO-UHFFFAOYSA-N
MW253.37 g/mol
LogP5.02
Rot. Bonds1

About 4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine

4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine (PubChem CID 11391140) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine
PubChem CID11391140
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine
SMILESCC1=Nc2ccccc2SC(c2ccccc2)C1
InChIInChI=1S/C16H15NS/c1-12-11-16(13-7-3-2-4-8-13)18-15-10-6-5-9-14(15)17-12/h2-10,16H,11H2,1H3
InChIKeyRGNOVJJNIDKLMO-UHFFFAOYSA-N
XLogP5.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.37
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 2728663
3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748138
(2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 7773778
2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728676
6-hydroxy-1-methyl-5-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
CID 136805198
2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728675
4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol
CID 136700365
4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 141453116
9-methyl-2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine
CID 10782602
4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol
CID 135905686
4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748146
(2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine
CID 726473

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine (CID 11391140) is 4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine is CC1=Nc2ccccc2SC(c2ccccc2)C1.
What is the InChIKey of 4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is RGNOVJJNIDKLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS/c1-12-11-16(13-7-3-2-4-8-13)18-15-10-6-5-9-14(15)17-12/h2-10,16H,11H2,1H3.
What are the key properties of 4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine?
4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 253.37 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 11391140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).