2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide

C23H25ClN4O4S — CID 27270394

IUPAC2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
SMILESCOCCCn1c(SCC(=O)NC(=O)Nc2cccc(C)c2C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C23H25ClN4O4S/c1-14-6-4-7-18(15(14)2)25-22(31)27-20(29)13-33-23-26-19-12-16(24)8-9-17(19)21(30)28(23)10-5-11-32-3/h4,6-9,12H,5,10-11,13H2,1-3H3,(H2,25,27,29,31)
InChIKeyAYLHQYKUNUXYAI-UHFFFAOYSA-N
MW489.00 g/mol
LogP4.14
Rot. Bonds8

About 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide

2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide (PubChem CID 27270394) has the molecular formula C23H25ClN4O4S and a molecular weight of 489.00 g/mol. Its IUPAC name is 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
PubChem CID27270394
Molecular FormulaC23H25ClN4O4S
Molecular Weight489.00 g/mol
Exact Mass488.13
IUPAC Name2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
SMILESCOCCCn1c(SCC(=O)NC(=O)Nc2cccc(C)c2C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C23H25ClN4O4S/c1-14-6-4-7-18(15(14)2)25-22(31)27-20(29)13-33-23-26-19-12-16(24)8-9-17(19)21(30)28(23)10-5-11-32-3/h4,6-9,12H,5,10-11,13H2,1-3H3,(H2,25,27,29,31)
InChIKeyAYLHQYKUNUXYAI-UHFFFAOYSA-N
XLogP4.14
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 54.14
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

2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 40948196
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
CID 46638772
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 2389146
N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42015354
N-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 31225106
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 42015620
N-(butylcarbamoyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 27361380
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 2491185
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-quinolin-5-ylacetamide
CID 24593218
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 42015219
7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one
CID 42402642
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 16504959

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide?
The IUPAC name of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide (CID 27270394) is 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide.
What is the SMILES notation for 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide?
The canonical SMILES for 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide is COCCCn1c(SCC(=O)NC(=O)Nc2cccc(C)c2C)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide?
The InChIKey is AYLHQYKUNUXYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4S/c1-14-6-4-7-18(15(14)2)25-22(31)27-20(29)13-33-23-26-19-12-16(24)8-9-17(19)21(30)28(23)10-5-11-32-3/h4,6-9,12H,5,10-11,13H2,1-3H3,(H2,25,27,29,31).
What are the key properties of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide?
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide has a molecular weight of 489.00 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide is sourced from PubChem (CID 27270394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).