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

C18H16ClN3O2S — CID 160552272

IUPAC4-(4-chloro-6-methylquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(Cl)c2c1
InChIInChI=1S/C18H16ClN3O2S/c1-12-6-7-15-14(10-12)17(19)21-18(20-15)22-8-9-25(23,24)16-5-3-2-4-13(16)11-22/h2-7,10H,8-9,11H2,1H3
InChIKeyQYFQLFDQVBAJOH-UHFFFAOYSA-N
MW373.87 g/mol
LogP3.39
Rot. Bonds1

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

4-(4-chloro-6-methylquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 160552272) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is 4-(4-chloro-6-methylquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-(4-chloro-6-methylquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID160552272
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name4-(4-chloro-6-methylquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(Cl)c2c1
InChIInChI=1S/C18H16ClN3O2S/c1-12-6-7-15-14(10-12)17(19)21-18(20-15)22-8-9-25(23,24)16-5-3-2-4-13(16)11-22/h2-7,10H,8-9,11H2,1H3
InChIKeyQYFQLFDQVBAJOH-UHFFFAOYSA-N
XLogP3.39
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-6-methylquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 4-(4-chloro-6-methylquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 160552272) is 4-(4-chloro-6-methylquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 4-(4-chloro-6-methylquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 4-(4-chloro-6-methylquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(Cl)c2c1.
What is the InChIKey of 4-(4-chloro-6-methylquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is QYFQLFDQVBAJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-12-6-7-15-14(10-12)17(19)21-18(20-15)22-8-9-25(23,24)16-5-3-2-4-13(16)11-22/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 4-(4-chloro-6-methylquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
4-(4-chloro-6-methylquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 373.87 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-6-methylquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 160552272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).