4-amino-5-(4-chlorophenyl)-2-sulfanylidene-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-6-one

C17H15ClN4OS — CID 4860502

IUPAC4-amino-5-(4-chlorophenyl)-2-sulfanylidene-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-6-one
SMILESNc1[nH]c(=S)nc2c1C(c1ccc(Cl)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C17H15ClN4OS/c18-9-6-4-8(5-7-9)12-13-10(2-1-3-11(13)23)20-16-14(12)15(19)21-17(24)22-16/h4-7,12H,1-3H2,(H4,19,20,21,22,24)
InChIKeyOMJODQLIFVSOQF-UHFFFAOYSA-N
MW358.85 g/mol
LogP3.94
Rot. Bonds1

About 4-amino-5-(4-chlorophenyl)-2-sulfanylidene-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-6-one

4-amino-5-(4-chlorophenyl)-2-sulfanylidene-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-6-one (PubChem CID 4860502) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is 4-amino-5-(4-chlorophenyl)-2-sulfanylidene-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-6-one.

Molecular Properties

Compound Name4-amino-5-(4-chlorophenyl)-2-sulfanylidene-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-6-one
PubChem CID4860502
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC Name4-amino-5-(4-chlorophenyl)-2-sulfanylidene-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-6-one
SMILESNc1[nH]c(=S)nc2c1C(c1ccc(Cl)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C17H15ClN4OS/c18-9-6-4-8(5-7-9)12-13-10(2-1-3-11(13)23)20-16-14(12)15(19)21-17(24)22-16/h4-7,12H,1-3H2,(H4,19,20,21,22,24)
InChIKeyOMJODQLIFVSOQF-UHFFFAOYSA-N
XLogP3.94
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-chlorophenyl)-2-sulfanylidene-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-6-one?
The IUPAC name of 4-amino-5-(4-chlorophenyl)-2-sulfanylidene-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-6-one (CID 4860502) is 4-amino-5-(4-chlorophenyl)-2-sulfanylidene-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-6-one.
What is the SMILES notation for 4-amino-5-(4-chlorophenyl)-2-sulfanylidene-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-6-one?
The canonical SMILES for 4-amino-5-(4-chlorophenyl)-2-sulfanylidene-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-6-one is Nc1[nH]c(=S)nc2c1C(c1ccc(Cl)cc1)C1=C(CCCC1=O)N2.
What is the InChIKey of 4-amino-5-(4-chlorophenyl)-2-sulfanylidene-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-6-one?
The InChIKey is OMJODQLIFVSOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4OS/c18-9-6-4-8(5-7-9)12-13-10(2-1-3-11(13)23)20-16-14(12)15(19)21-17(24)22-16/h4-7,12H,1-3H2,(H4,19,20,21,22,24).
What are the key properties of 4-amino-5-(4-chlorophenyl)-2-sulfanylidene-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-6-one?
4-amino-5-(4-chlorophenyl)-2-sulfanylidene-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-6-one has a molecular weight of 358.85 g/mol, XLogP of 3.94, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-chlorophenyl)-2-sulfanylidene-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-6-one is sourced from PubChem (CID 4860502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).