(2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide

C24H21N3O2S — CID 8616048

IUPAC(2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2ccc3ccccc3c2)nc2ccccc2c1=O
InChIInChI=1S/C24H21N3O2S/c1-3-14-27-23(29)20-10-6-7-11-21(20)26-24(27)30-16(2)22(28)25-19-13-12-17-8-4-5-9-18(17)15-19/h3-13,15-16H,1,14H2,2H3,(H,25,28)/t16-/m0/s1
InChIKeyBGRXYPGHNKBPKU-INIZCTEOSA-N
MW415.52 g/mol
LogP4.86
Rot. Bonds6

About (2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide

(2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide (PubChem CID 8616048) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is (2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
PubChem CID8616048
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name(2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2ccc3ccccc3c2)nc2ccccc2c1=O
InChIInChI=1S/C24H21N3O2S/c1-3-14-27-23(29)20-10-6-7-11-21(20)26-24(27)30-16(2)22(28)25-19-13-12-17-8-4-5-9-18(17)15-19/h3-13,15-16H,1,14H2,2H3,(H,25,28)/t16-/m0/s1
InChIKeyBGRXYPGHNKBPKU-INIZCTEOSA-N
XLogP4.86
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 4814030
N-(3-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51234714
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51234712
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
CID 46526290
(2S)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8752080
(2R)-N-(5-chloro-2-pyridinyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 9407482
N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51234719
(2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 40795255
N-naphthalen-2-yl-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropanamide
CID 60564109
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-pyridin-4-ylpropanamide
CID 23858762
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
(2R)-N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide
CID 2124500

Frequently Asked Questions

What is the IUPAC name of (2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide (CID 8616048) is (2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide is C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3ccccc3c2)nc2ccccc2c1=O.
What is the InChIKey of (2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is BGRXYPGHNKBPKU-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-3-14-27-23(29)20-10-6-7-11-21(20)26-24(27)30-16(2)22(28)25-19-13-12-17-8-4-5-9-18(17)15-19/h3-13,15-16H,1,14H2,2H3,(H,25,28)/t16-/m0/s1.
What are the key properties of (2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
(2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 415.52 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 8616048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).