methane;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

C43H51Cl3N8O6S3 — CID 158157753

IUPACmethane;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
SMILESC.O=C(Cl)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.O=C(O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.O=S(Cl)Cl
InChIInChI=1S/C21H23ClN4O2S.C21H24N4O3S.CH4.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);1H4;
InChIKeyFVWYHSMHWHAZKE-UHFFFAOYSA-N
MW978.49 g/mol
LogP9.56
Rot. Bonds8

About methane;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

methane;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 158157753) has the molecular formula C43H51Cl3N8O6S3 and a molecular weight of 978.49 g/mol. Its IUPAC name is methane;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 Namemethane;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 CID158157753
Molecular FormulaC43H51Cl3N8O6S3
Molecular Weight978.49 g/mol
Exact Mass976.22
IUPAC Namemethane;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
SMILESC.O=C(Cl)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.O=C(O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.O=S(Cl)Cl
InChIInChI=1S/C21H23ClN4O2S.C21H24N4O3S.CH4.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);1H4;
InChIKeyFVWYHSMHWHAZKE-UHFFFAOYSA-N
XLogP9.56
TPSA172.00 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.49
LogP ≤ 59.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methane;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

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Frequently Asked Questions

What is the IUPAC name of methane;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 methane;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 158157753) is methane;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 methane;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 methane;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 C.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 methane;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 FVWYHSMHWHAZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S.C21H24N4O3S.CH4.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);1H4;.
What are the key properties of methane;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?
methane;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 978.49 g/mol, XLogP of 9.56, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methane;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 158157753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).