N-(2-chloro-4-nitrophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

C19H14Cl2N4O4S — CID 40928061

IUPACN-(2-chloro-4-nitrophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H14Cl2N4O4S/c1-2-7-24-18(27)13-5-3-11(20)8-16(13)23-19(24)30-10-17(26)22-15-6-4-12(25(28)29)9-14(15)21/h2-6,8-9H,1,7,10H2,(H,22,26)
InChIKeyHJWPWFUFCQVHLP-UHFFFAOYSA-N
MW465.32 g/mol
LogP4.53
Rot. Bonds7

About N-(2-chloro-4-nitrophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

N-(2-chloro-4-nitrophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (PubChem CID 40928061) has the molecular formula C19H14Cl2N4O4S and a molecular weight of 465.32 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
PubChem CID40928061
Molecular FormulaC19H14Cl2N4O4S
Molecular Weight465.32 g/mol
Exact Mass464.01
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H14Cl2N4O4S/c1-2-7-24-18(27)13-5-3-11(20)8-16(13)23-19(24)30-10-17(26)22-15-6-4-12(25(28)29)9-14(15)21/h2-6,8-9H,1,7,10H2,(H,22,26)
InChIKeyHJWPWFUFCQVHLP-UHFFFAOYSA-N
XLogP4.53
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.32
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 16504813
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
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2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 16504882
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46525818
N-(tert-butylcarbamoyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504682
N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
CID 17485842
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (CID 40928061) is N-(2-chloro-4-nitrophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is HJWPWFUFCQVHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O4S/c1-2-7-24-18(27)13-5-3-11(20)8-16(13)23-19(24)30-10-17(26)22-15-6-4-12(25(28)29)9-14(15)21/h2-6,8-9H,1,7,10H2,(H,22,26).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
N-(2-chloro-4-nitrophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 465.32 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 40928061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).