N-[3-[[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4-methylphenyl]furan-2-carboxamide

C26H26N4O4S — CID 651051

IUPACN-[3-[[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4-methylphenyl]furan-2-carboxamide
SMILESCCCCn1c(SCC(=O)Nc2cc(NC(=O)c3ccco3)ccc2C)nc2ccccc2c1=O
InChIInChI=1S/C26H26N4O4S/c1-3-4-13-30-25(33)19-8-5-6-9-20(19)29-26(30)35-16-23(31)28-21-15-18(12-11-17(21)2)27-24(32)22-10-7-14-34-22/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyUCJLUCRTWXFSPR-UHFFFAOYSA-N
MW490.59 g/mol
LogP5.08
Rot. Bonds9

About N-[3-[[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4-methylphenyl]furan-2-carboxamide

N-[3-[[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4-methylphenyl]furan-2-carboxamide (PubChem CID 651051) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[3-[[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4-methylphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4-methylphenyl]furan-2-carboxamide
PubChem CID651051
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC NameN-[3-[[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4-methylphenyl]furan-2-carboxamide
SMILESCCCCn1c(SCC(=O)Nc2cc(NC(=O)c3ccco3)ccc2C)nc2ccccc2c1=O
InChIInChI=1S/C26H26N4O4S/c1-3-4-13-30-25(33)19-8-5-6-9-20(19)29-26(30)35-16-23(31)28-21-15-18(12-11-17(21)2)27-24(32)22-10-7-14-34-22/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyUCJLUCRTWXFSPR-UHFFFAOYSA-N
XLogP5.08
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4-methylphenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4-methylphenyl]furan-2-carboxamide (CID 651051) is N-[3-[[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4-methylphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4-methylphenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4-methylphenyl]furan-2-carboxamide is CCCCn1c(SCC(=O)Nc2cc(NC(=O)c3ccco3)ccc2C)nc2ccccc2c1=O.
What is the InChIKey of N-[3-[[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4-methylphenyl]furan-2-carboxamide?
The InChIKey is UCJLUCRTWXFSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-3-4-13-30-25(33)19-8-5-6-9-20(19)29-26(30)35-16-23(31)28-21-15-18(12-11-17(21)2)27-24(32)22-10-7-14-34-22/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,27,32)(H,28,31).
What are the key properties of N-[3-[[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4-methylphenyl]furan-2-carboxamide?
N-[3-[[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4-methylphenyl]furan-2-carboxamide has a molecular weight of 490.59 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4-methylphenyl]furan-2-carboxamide is sourced from PubChem (CID 651051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).