8-chloro-4-(1,4-diazepan-1-yl)-[1]benzothiolo[3,2-d]pyrimidine

C15H15ClN4S — CID 66740315

IUPAC8-chloro-4-(1,4-diazepan-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1ccc2sc3c(N4CCCNCC4)ncnc3c2c1
InChIInChI=1S/C15H15ClN4S/c16-10-2-3-12-11(8-10)13-14(21-12)15(19-9-18-13)20-6-1-4-17-5-7-20/h2-3,8-9,17H,1,4-7H2
InChIKeyZQLHWWKADHDLJV-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.30
Rot. Bonds1

About 8-chloro-4-(1,4-diazepan-1-yl)-[1]benzothiolo[3,2-d]pyrimidine

8-chloro-4-(1,4-diazepan-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 66740315) has the molecular formula C15H15ClN4S and a molecular weight of 318.83 g/mol. Its IUPAC name is 8-chloro-4-(1,4-diazepan-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-chloro-4-(1,4-diazepan-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID66740315
Molecular FormulaC15H15ClN4S
Molecular Weight318.83 g/mol
Exact Mass318.07
IUPAC Name8-chloro-4-(1,4-diazepan-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1ccc2sc3c(N4CCCNCC4)ncnc3c2c1
InChIInChI=1S/C15H15ClN4S/c16-10-2-3-12-11(8-10)13-14(21-12)15(19-9-18-13)20-6-1-4-17-5-7-20/h2-3,8-9,17H,1,4-7H2
InChIKeyZQLHWWKADHDLJV-UHFFFAOYSA-N
XLogP3.30
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-chloro-4-(1,4-diazepan-1-yl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(1,4-diazepan-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 8-chloro-4-(1,4-diazepan-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 66740315) is 8-chloro-4-(1,4-diazepan-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 8-chloro-4-(1,4-diazepan-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 8-chloro-4-(1,4-diazepan-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is Clc1ccc2sc3c(N4CCCNCC4)ncnc3c2c1.
What is the InChIKey of 8-chloro-4-(1,4-diazepan-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is ZQLHWWKADHDLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4S/c16-10-2-3-12-11(8-10)13-14(21-12)15(19-9-18-13)20-6-1-4-17-5-7-20/h2-3,8-9,17H,1,4-7H2.
What are the key properties of 8-chloro-4-(1,4-diazepan-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
8-chloro-4-(1,4-diazepan-1-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 318.83 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(1,4-diazepan-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 66740315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).