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

C22H25N3O4S — CID 3593814

IUPACN-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2c1=O
InChIInChI=1S/C22H25N3O4S/c1-4-5-6-11-25-21(27)16-9-7-14(12-17(16)24-22(25)30)20(26)23-15-8-10-18(28-2)19(13-15)29-3/h7-10,12-13H,4-6,11H2,1-3H3,(H,23,26)(H,24,30)
InChIKeyAUIIFLXDWZVZLC-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.52
Rot. Bonds8

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

N-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 3593814) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID3593814
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2c1=O
InChIInChI=1S/C22H25N3O4S/c1-4-5-6-11-25-21(27)16-9-7-14(12-17(16)24-22(25)30)20(26)23-15-8-10-18(28-2)19(13-15)29-3/h7-10,12-13H,4-6,11H2,1-3H3,(H,23,26)(H,24,30)
InChIKeyAUIIFLXDWZVZLC-UHFFFAOYSA-N
XLogP4.52
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215319
4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4245447
N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4245438
3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24575698
3-(3-methoxypropyl)-N-[4-(methylcarbamoylamino)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55520837
3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[4-(trifluoromethoxy)phenyl]-1H-quinazoline-7-carboxamide
CID 25380763
3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60555865
N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55480951
3-ethyl-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24605772
N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide;N,N-dimethylformamide
CID 126478539
N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4050229
N-(2,3-dimethylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55430434

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 3593814) is N-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2c1=O.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is AUIIFLXDWZVZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-4-5-6-11-25-21(27)16-9-7-14(12-17(16)24-22(25)30)20(26)23-15-8-10-18(28-2)19(13-15)29-3/h7-10,12-13H,4-6,11H2,1-3H3,(H,23,26)(H,24,30).
What are the key properties of N-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 3593814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).