4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide

C26H25N3O3S — CID 4245447

IUPAC4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2c1=O
InChIInChI=1S/C26H25N3O3S/c1-2-3-7-16-29-25(31)22-15-10-18(17-23(22)28-26(29)33)24(30)27-19-11-13-21(14-12-19)32-20-8-5-4-6-9-20/h4-6,8-15,17H,2-3,7,16H2,1H3,(H,27,30)(H,28,33)
InChIKeyAWFHGXOBDYWGNK-UHFFFAOYSA-N
MW459.57 g/mol
LogP6.29
Rot. Bonds8

About 4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide

4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4245447) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4245447
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2c1=O
InChIInChI=1S/C26H25N3O3S/c1-2-3-7-16-29-25(31)22-15-10-18(17-23(22)28-26(29)33)24(30)27-19-11-13-21(14-12-19)32-20-8-5-4-6-9-20/h4-6,8-15,17H,2-3,7,16H2,1H3,(H,27,30)(H,28,33)
InChIKeyAWFHGXOBDYWGNK-UHFFFAOYSA-N
XLogP6.29
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3593814
3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24575698
N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4245438
3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[4-(trifluoromethoxy)phenyl]-1H-quinazoline-7-carboxamide
CID 25380763
3-(3-methoxypropyl)-N-[4-(methylcarbamoylamino)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55520837
N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5128415
N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55480951
N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3613177
N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 39135012
4-oxo-3-prop-2-enyl-N-[4-(propylcarbamoyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55947111
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24678868
3-ethyl-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24605772

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4245447) is 4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2c1=O.
What is the InChIKey of 4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is AWFHGXOBDYWGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-2-3-7-16-29-25(31)22-15-10-18(17-23(22)28-26(29)33)24(30)27-19-11-13-21(14-12-19)32-20-8-5-4-6-9-20/h4-6,8-15,17H,2-3,7,16H2,1H3,(H,27,30)(H,28,33).
What are the key properties of 4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4245447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).