4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;thionyl dichloride

C42H47Cl3N8O6S3 — CID 158414123

IUPAC4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;thionyl dichloride
SMILESO=C(Cl)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.O=C(O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.O=S(Cl)Cl
InChIInChI=1S/C21H23ClN4O2S.C21H24N4O3S.Cl2OS/c22-19(27)13-1-6-17-16(11-13)18-20(23-12-24-21(18)29-17)25-14-2-4-15(5-3-14)26-7-9-28-10-8-26;26-21(27)13-1-6-17-16(11-13)18-19(22-12-23-20(18)29-17)24-14-2-4-15(5-3-14)25-7-9-28-10-8-25;1-4(2)3/h1,6,11-12,14-15H,2-5,7-10H2,(H,23,24,25);1,6,11-12,14-15H,2-5,7-10H2,(H,26,27)(H,22,23,24);
InChIKeyGZRFFEGKNVCNAA-UHFFFAOYSA-N
MW962.45 g/mol
LogP8.92
Rot. Bonds8

About 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;thionyl dichloride

4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;thionyl dichloride (PubChem CID 158414123) has the molecular formula C42H47Cl3N8O6S3 and a molecular weight of 962.45 g/mol. Its IUPAC name is 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;thionyl dichloride.

Molecular Properties

Compound Name4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;thionyl dichloride
PubChem CID158414123
Molecular FormulaC42H47Cl3N8O6S3
Molecular Weight962.45 g/mol
Exact Mass960.18
IUPAC Name4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;thionyl dichloride
SMILESO=C(Cl)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.O=C(O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.O=S(Cl)Cl
InChIInChI=1S/C21H23ClN4O2S.C21H24N4O3S.Cl2OS/c22-19(27)13-1-6-17-16(11-13)18-20(23-12-24-21(18)29-17)25-14-2-4-15(5-3-14)26-7-9-28-10-8-26;26-21(27)13-1-6-17-16(11-13)18-19(22-12-23-20(18)29-17)24-14-2-4-15(5-3-14)25-7-9-28-10-8-25;1-4(2)3/h1,6,11-12,14-15H,2-5,7-10H2,(H,23,24,25);1,6,11-12,14-15H,2-5,7-10H2,(H,26,27)(H,22,23,24);
InChIKeyGZRFFEGKNVCNAA-UHFFFAOYSA-N
XLogP8.92
TPSA172.00 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.45
LogP ≤ 58.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;thionyl dichloride 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 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;thionyl dichloride?
The IUPAC name of 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;thionyl dichloride (CID 158414123) is 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;thionyl dichloride.
What is the SMILES notation for 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;thionyl dichloride?
The canonical SMILES for 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;thionyl dichloride is O=C(Cl)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.O=C(O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.O=S(Cl)Cl.
What is the InChIKey of 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;thionyl dichloride?
The InChIKey is GZRFFEGKNVCNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S.C21H24N4O3S.Cl2OS/c22-19(27)13-1-6-17-16(11-13)18-20(23-12-24-21(18)29-17)25-14-2-4-15(5-3-14)26-7-9-28-10-8-26;26-21(27)13-1-6-17-16(11-13)18-19(22-12-23-20(18)29-17)24-14-2-4-15(5-3-14)25-7-9-28-10-8-25;1-4(2)3/h1,6,11-12,14-15H,2-5,7-10H2,(H,23,24,25);1,6,11-12,14-15H,2-5,7-10H2,(H,26,27)(H,22,23,24);.
What are the key properties of 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;thionyl dichloride?
4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;thionyl dichloride has a molecular weight of 962.45 g/mol, XLogP of 8.92, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;thionyl dichloride is sourced from PubChem (CID 158414123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).