N-(4-chloro-2-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide

C16H15ClFN3O2S — CID 135544637

IUPACN-(4-chloro-2-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)[nH]1)CCCC2)Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H15ClFN3O2S/c17-9-5-6-13(11(18)7-9)19-14(22)8-24-16-20-12-4-2-1-3-10(12)15(23)21-16/h5-7H,1-4,8H2,(H,19,22)(H,20,21,23)
InChIKeyKMNULMRBOCKCKE-UHFFFAOYSA-N
MW367.83 g/mol
LogP3.17
Rot. Bonds4

About N-(4-chloro-2-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide

N-(4-chloro-2-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide (PubChem CID 135544637) has the molecular formula C16H15ClFN3O2S and a molecular weight of 367.83 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
PubChem CID135544637
Molecular FormulaC16H15ClFN3O2S
Molecular Weight367.83 g/mol
Exact Mass367.06
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)[nH]1)CCCC2)Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H15ClFN3O2S/c17-9-5-6-13(11(18)7-9)19-14(22)8-24-16-20-12-4-2-1-3-10(12)15(23)21-16/h5-7H,1-4,8H2,(H,19,22)(H,20,21,23)
InChIKeyKMNULMRBOCKCKE-UHFFFAOYSA-N
XLogP3.17
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide (CID 135544637) is N-(4-chloro-2-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2c(c(=O)[nH]1)CCCC2)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide?
The InChIKey is KMNULMRBOCKCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O2S/c17-9-5-6-13(11(18)7-9)19-14(22)8-24-16-20-12-4-2-1-3-10(12)15(23)21-16/h5-7H,1-4,8H2,(H,19,22)(H,20,21,23).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide?
N-(4-chloro-2-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide has a molecular weight of 367.83 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135544637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).