N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide

C19H17ClN4O3S — CID 17485842

IUPACN-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
SMILESC=CCn1c(SCC(=O)NC(=O)c2cccn2C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H17ClN4O3S/c1-3-8-24-18(27)13-7-6-12(20)10-14(13)21-19(24)28-11-16(25)22-17(26)15-5-4-9-23(15)2/h3-7,9-10H,1,8,11H2,2H3,(H,22,25,26)
InChIKeyTXXIUIWCMOLUKH-UHFFFAOYSA-N
MW416.89 g/mol
LogP2.62
Rot. Bonds6

About N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide

N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide (PubChem CID 17485842) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
PubChem CID17485842
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC NameN-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
SMILESC=CCn1c(SCC(=O)NC(=O)c2cccn2C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H17ClN4O3S/c1-3-8-24-18(27)13-7-6-12(20)10-14(13)21-19(24)28-11-16(25)22-17(26)15-5-4-9-23(15)2/h3-7,9-10H,1,8,11H2,2H3,(H,22,25,26)
InChIKeyTXXIUIWCMOLUKH-UHFFFAOYSA-N
XLogP2.62
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-carbamoyl-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504737
N-(tert-butylcarbamoyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504682
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
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 42966334
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 24593212
N-(4-bromo-2-fluorophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504813
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705
1-methyl-N-[2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrrole-2-carboxamide
CID 7465780
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclohexylmethyl)acetamide
CID 16504836
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
CID 55384383
butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 55307983

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide (CID 17485842) is N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide is C=CCn1c(SCC(=O)NC(=O)c2cccn2C)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is TXXIUIWCMOLUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c1-3-8-24-18(27)13-7-6-12(20)10-14(13)21-19(24)28-11-16(25)22-17(26)15-5-4-9-23(15)2/h3-7,9-10H,1,8,11H2,2H3,(H,22,25,26).
What are the key properties of N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 416.89 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 17485842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).