(2R)-2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine

C19H14ClNOS — CID 722320

IUPAC(2R)-2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine
SMILESClc1ccc([C@H]2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C19H14ClNOS/c20-14-9-7-13(8-10-14)19-12-16(17-5-3-11-22-17)21-15-4-1-2-6-18(15)23-19/h1-11,19H,12H2/t19-/m1/s1
InChIKeyCQRCHVILXSKUJO-LJQANCHMSA-N
MW339.85 g/mol
LogP6.29
Rot. Bonds2

About (2R)-2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine

(2R)-2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine (PubChem CID 722320) has the molecular formula C19H14ClNOS and a molecular weight of 339.85 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine
PubChem CID722320
Molecular FormulaC19H14ClNOS
Molecular Weight339.85 g/mol
Exact Mass339.05
IUPAC Name(2R)-2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine
SMILESClc1ccc([C@H]2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C19H14ClNOS/c20-14-9-7-13(8-10-14)19-12-16(17-5-3-11-22-17)21-15-4-1-2-6-18(15)23-19/h1-11,19H,12H2/t19-/m1/s1
InChIKeyCQRCHVILXSKUJO-LJQANCHMSA-N
XLogP6.29
TPSA25.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.85
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 1279824
2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728675
2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 11721804
4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748146
2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728676
4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 2728663
1-butyl-5-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 136879816
(2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 7773778
4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol
CID 136700365
(2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine
CID 726473
4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 141453116
4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine
CID 14225908

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of (2R)-2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine (CID 722320) is (2R)-2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine is Clc1ccc([C@H]2CC(c3ccco3)=Nc3ccccc3S2)cc1.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is CQRCHVILXSKUJO-LJQANCHMSA-N. The full InChI is InChI=1S/C19H14ClNOS/c20-14-9-7-13(8-10-14)19-12-16(17-5-3-11-22-17)21-15-4-1-2-6-18(15)23-19/h1-11,19H,12H2/t19-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine?
(2R)-2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 339.85 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 722320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).