N-[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide

C20H22N4O3S — CID 4555418

IUPACN-[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
SMILESCCC(C)n1c(SCC(=O)NC(=O)c2cccn2C)nc2ccccc2c1=O
InChIInChI=1S/C20H22N4O3S/c1-4-13(2)24-19(27)14-8-5-6-9-15(14)21-20(24)28-12-17(25)22-18(26)16-10-7-11-23(16)3/h5-11,13H,4,12H2,1-3H3,(H,22,25,26)
InChIKeyGOECCRQYFHHARW-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.75
Rot. Bonds6

About N-[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide

N-[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide (PubChem CID 4555418) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
PubChem CID4555418
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
SMILESCCC(C)n1c(SCC(=O)NC(=O)c2cccn2C)nc2ccccc2c1=O
InChIInChI=1S/C20H22N4O3S/c1-4-13(2)24-19(27)14-8-5-6-9-15(14)21-20(24)28-12-17(25)22-18(26)16-10-7-11-23(16)3/h5-11,13H,4,12H2,1-3H3,(H,22,25,26)
InChIKeyGOECCRQYFHHARW-UHFFFAOYSA-N
XLogP2.75
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide (CID 4555418) is N-[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide is CCC(C)n1c(SCC(=O)NC(=O)c2cccn2C)nc2ccccc2c1=O.
What is the InChIKey of N-[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is GOECCRQYFHHARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-13(2)24-19(27)14-8-5-6-9-15(14)21-20(24)28-12-17(25)22-18(26)16-10-7-11-23(16)3/h5-11,13H,4,12H2,1-3H3,(H,22,25,26).
What are the key properties of N-[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
N-[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 4555418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).