4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride

C21H21ClN4O2S — CID 123536137

IUPAC4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride
SMILESO=C(Cl)c1ccc2sc3ncnc(N=C4CCC(N5CCOCC5)CC4)c3c2c1
InChIInChI=1S/C21H21ClN4O2S/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/h1,6,11-12,15H,2-5,7-10H2/b25-14-
InChIKeyZOWDUSFOSCKHBM-QFEZKATASA-N
MW428.95 g/mol
LogP4.57
Rot. Bonds3

About 4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride

4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride (PubChem CID 123536137) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is 4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride.

Molecular Properties

Compound Name4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride
PubChem CID123536137
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC Name4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride
SMILESO=C(Cl)c1ccc2sc3ncnc(N=C4CCC(N5CCOCC5)CC4)c3c2c1
InChIInChI=1S/C21H21ClN4O2S/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/h1,6,11-12,15H,2-5,7-10H2/b25-14-
InChIKeyZOWDUSFOSCKHBM-QFEZKATASA-N
XLogP4.57
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride?
The IUPAC name of 4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride (CID 123536137) is 4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride.
What is the SMILES notation for 4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride?
The canonical SMILES for 4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride is O=C(Cl)c1ccc2sc3ncnc(N=C4CCC(N5CCOCC5)CC4)c3c2c1.
What is the InChIKey of 4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride?
The InChIKey is ZOWDUSFOSCKHBM-QFEZKATASA-N. The full InChI is InChI=1S/C21H21ClN4O2S/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/h1,6,11-12,15H,2-5,7-10H2/b25-14-.
What are the key properties of 4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride?
4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride has a molecular weight of 428.95 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride is sourced from PubChem (CID 123536137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).