4-(4-chloro-6-cyclopropyl-1-methyl-2H-quinolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

C22H23ClN2O2S — CID 118370271

IUPAC4-(4-chloro-6-cyclopropyl-1-methyl-2H-quinolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCN1c2ccc(C3CC3)cc2C(Cl)=CC1N1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C22H23ClN2O2S/c1-24-20-9-8-16(15-6-7-15)12-18(20)19(23)13-22(24)25-10-11-28(26,27)21-5-3-2-4-17(21)14-25/h2-5,8-9,12-13,15,22H,6-7,10-11,14H2,1H3
InChIKeyAIZYRIGXOVXPAH-UHFFFAOYSA-N
MW414.96 g/mol
LogP4.21
Rot. Bonds2

About 4-(4-chloro-6-cyclopropyl-1-methyl-2H-quinolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

4-(4-chloro-6-cyclopropyl-1-methyl-2H-quinolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 118370271) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is 4-(4-chloro-6-cyclopropyl-1-methyl-2H-quinolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-(4-chloro-6-cyclopropyl-1-methyl-2H-quinolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID118370271
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name4-(4-chloro-6-cyclopropyl-1-methyl-2H-quinolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCN1c2ccc(C3CC3)cc2C(Cl)=CC1N1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C22H23ClN2O2S/c1-24-20-9-8-16(15-6-7-15)12-18(20)19(23)13-22(24)25-10-11-28(26,27)21-5-3-2-4-17(21)14-25/h2-5,8-9,12-13,15,22H,6-7,10-11,14H2,1H3
InChIKeyAIZYRIGXOVXPAH-UHFFFAOYSA-N
XLogP4.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-6-cyclopropyl-1-methyl-2H-quinolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 4-(4-chloro-6-cyclopropyl-1-methyl-2H-quinolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 118370271) is 4-(4-chloro-6-cyclopropyl-1-methyl-2H-quinolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 4-(4-chloro-6-cyclopropyl-1-methyl-2H-quinolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 4-(4-chloro-6-cyclopropyl-1-methyl-2H-quinolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is CN1c2ccc(C3CC3)cc2C(Cl)=CC1N1CCS(=O)(=O)c2ccccc2C1.
What is the InChIKey of 4-(4-chloro-6-cyclopropyl-1-methyl-2H-quinolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is AIZYRIGXOVXPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-24-20-9-8-16(15-6-7-15)12-18(20)19(23)13-22(24)25-10-11-28(26,27)21-5-3-2-4-17(21)14-25/h2-5,8-9,12-13,15,22H,6-7,10-11,14H2,1H3.
What are the key properties of 4-(4-chloro-6-cyclopropyl-1-methyl-2H-quinolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
4-(4-chloro-6-cyclopropyl-1-methyl-2H-quinolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 414.96 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-6-cyclopropyl-1-methyl-2H-quinolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 118370271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).