2-(2,4-dichlorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine

C19H13Cl2NS2 — CID 4120488

IUPAC2-(2,4-dichlorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine
SMILESClc1ccc(C2C=C(c3cccs3)Nc3ccccc3S2)c(Cl)c1
InChIInChI=1S/C19H13Cl2NS2/c20-12-7-8-13(14(21)10-12)19-11-16(17-6-3-9-23-17)22-15-4-1-2-5-18(15)24-19/h1-11,19,22H
InChIKeyRQWBSLXTOAQIPQ-UHFFFAOYSA-N
MW390.36 g/mol
LogP7.35
Rot. Bonds2

About 2-(2,4-dichlorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine

2-(2,4-dichlorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine (PubChem CID 4120488) has the molecular formula C19H13Cl2NS2 and a molecular weight of 390.36 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine
PubChem CID4120488
Molecular FormulaC19H13Cl2NS2
Molecular Weight390.36 g/mol
Exact Mass388.99
IUPAC Name2-(2,4-dichlorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine
SMILESClc1ccc(C2C=C(c3cccs3)Nc3ccccc3S2)c(Cl)c1
InChIInChI=1S/C19H13Cl2NS2/c20-12-7-8-13(14(21)10-12)19-11-16(17-6-3-9-23-17)22-15-4-1-2-5-18(15)24-19/h1-11,19,22H
InChIKeyRQWBSLXTOAQIPQ-UHFFFAOYSA-N
XLogP7.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.36
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine
CID 4120623
2-(2-chlorophenyl)-4-(4-chlorophenyl)-8-methyl-2,5-dihydro-1,5-benzothiazepine
CID 25146455
2-(3,4-dimethoxyphenyl)-8-methyl-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine
CID 24894293
2-amino-4-(2,4-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile
CID 3734252
6-(2,4-dichlorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4057227
(7R)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708920
4-(2,4-dichlorophenyl)-2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 2842963
2-(2,4-dichlorophenyl)-2,3-dihydro-1H-indole
CID 4019542
(8S)-8-(2,4-dichlorophenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831399
(3R)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 7290383
7-[5-chloro-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4172699
9-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135843265

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine?
The IUPAC name of 2-(2,4-dichlorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine (CID 4120488) is 2-(2,4-dichlorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine?
The canonical SMILES for 2-(2,4-dichlorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine is Clc1ccc(C2C=C(c3cccs3)Nc3ccccc3S2)c(Cl)c1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine?
The InChIKey is RQWBSLXTOAQIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2NS2/c20-12-7-8-13(14(21)10-12)19-11-16(17-6-3-9-23-17)22-15-4-1-2-5-18(15)24-19/h1-11,19,22H.
What are the key properties of 2-(2,4-dichlorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine?
2-(2,4-dichlorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine has a molecular weight of 390.36 g/mol, XLogP of 7.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 4120488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).