2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide

C18H23ClN4O4S — CID 2491185

IUPAC2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
SMILESCNC(=O)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCCOC(C)C
InChIInChI=1S/C18H23ClN4O4S/c1-11(2)27-8-4-7-23-16(25)13-6-5-12(19)9-14(13)21-18(23)28-10-15(24)22-17(26)20-3/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,20,22,24,26)
InChIKeyKPLDSFLRMZSRLQ-UHFFFAOYSA-N
MW426.93 g/mol
LogP2.41
Rot. Bonds8

About 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide

2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide (PubChem CID 2491185) has the molecular formula C18H23ClN4O4S and a molecular weight of 426.93 g/mol. Its IUPAC name is 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
PubChem CID2491185
Molecular FormulaC18H23ClN4O4S
Molecular Weight426.93 g/mol
Exact Mass426.11
IUPAC Name2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
SMILESCNC(=O)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCCOC(C)C
InChIInChI=1S/C18H23ClN4O4S/c1-11(2)27-8-4-7-23-16(25)13-6-5-12(19)9-14(13)21-18(23)28-10-15(24)22-17(26)20-3/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,20,22,24,26)
InChIKeyKPLDSFLRMZSRLQ-UHFFFAOYSA-N
XLogP2.41
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 2491173
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 40948197
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide
CID 55309371
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 40948196
N-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 31225106
7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one
CID 112776366
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 40948239
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide
CID 55524048
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
CID 27270394
N-(butylcarbamoyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 27361380
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 2389146
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)propanamide
CID 42981848

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide?
The IUPAC name of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide (CID 2491185) is 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide.
What is the SMILES notation for 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide?
The canonical SMILES for 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide is CNC(=O)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCCOC(C)C.
What is the InChIKey of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide?
The InChIKey is KPLDSFLRMZSRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O4S/c1-11(2)27-8-4-7-23-16(25)13-6-5-12(19)9-14(13)21-18(23)28-10-15(24)22-17(26)20-3/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,20,22,24,26).
What are the key properties of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide?
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide has a molecular weight of 426.93 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide is sourced from PubChem (CID 2491185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).