(2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine

C22H18BrNS — CID 7773778

IUPAC(2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESCc1ccc([C@H]2CC(c3ccc(Br)cc3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C22H18BrNS/c1-15-6-8-17(9-7-15)22-14-20(16-10-12-18(23)13-11-16)24-19-4-2-3-5-21(19)25-22/h2-13,22H,14H2,1H3/t22-/m1/s1
InChIKeyPJFCYZSYGQQBGD-JOCHJYFZSA-N
MW408.36 g/mol
LogP7.12
Rot. Bonds2

About (2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine

(2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine (PubChem CID 7773778) has the molecular formula C22H18BrNS and a molecular weight of 408.36 g/mol. Its IUPAC name is (2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name(2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
PubChem CID7773778
Molecular FormulaC22H18BrNS
Molecular Weight408.36 g/mol
Exact Mass407.03
IUPAC Name(2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESCc1ccc([C@H]2CC(c3ccc(Br)cc3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C22H18BrNS/c1-15-6-8-17(9-7-15)22-14-20(16-10-12-18(23)13-11-16)24-19-4-2-3-5-21(19)25-22/h2-13,22H,14H2,1H3/t22-/m1/s1
InChIKeyPJFCYZSYGQQBGD-JOCHJYFZSA-N
XLogP7.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.36
LogP ≤ 57.12
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
4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 141453116
4-(4-bromophenyl)-2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,5-benzothiazepine;cyclopenta-1,3-diene;iron(2+)
CID 139234494
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
(2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine
CID 726473
2-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 58494578
(2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 1185816
4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine
CID 14225908
2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 11614691
4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 11391140
2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728676

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of (2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine (CID 7773778) is (2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for (2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for (2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine is Cc1ccc([C@H]2CC(c3ccc(Br)cc3)=Nc3ccccc3S2)cc1.
What is the InChIKey of (2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is PJFCYZSYGQQBGD-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H18BrNS/c1-15-6-8-17(9-7-15)22-14-20(16-10-12-18(23)13-11-16)24-19-4-2-3-5-21(19)25-22/h2-13,22H,14H2,1H3/t22-/m1/s1.
What are the key properties of (2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine?
(2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 408.36 g/mol, XLogP of 7.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 7773778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).