3-chloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)propanamide

C17H16ClN3O2S — CID 135429148

IUPAC3-chloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCCl)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1
InChIInChI=1S/C17H16ClN3O2S/c18-8-7-16(22)21(10-12-4-3-9-24-12)11-15-19-14-6-2-1-5-13(14)17(23)20-15/h1-6,9H,7-8,10-11H2,(H,19,20,23)
InChIKeyUFDJFNZWCPVZKV-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.14
Rot. Bonds6

About 3-chloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)propanamide

3-chloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 135429148) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is 3-chloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-chloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID135429148
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name3-chloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCCl)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1
InChIInChI=1S/C17H16ClN3O2S/c18-8-7-16(22)21(10-12-4-3-9-24-12)11-15-19-14-6-2-1-5-13(14)17(23)20-15/h1-6,9H,7-8,10-11H2,(H,19,20,23)
InChIKeyUFDJFNZWCPVZKV-UHFFFAOYSA-N
XLogP3.14
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-chloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)propanamide (CID 135429148) is 3-chloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-chloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-chloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)propanamide is O=C(CCCl)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1.
What is the InChIKey of 3-chloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is UFDJFNZWCPVZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c18-8-7-16(22)21(10-12-4-3-9-24-12)11-15-19-14-6-2-1-5-13(14)17(23)20-15/h1-6,9H,7-8,10-11H2,(H,19,20,23).
What are the key properties of 3-chloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)propanamide?
3-chloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 361.85 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 135429148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).