N-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide

C18H22FN3O3S — CID 73453155

IUPACN-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
SMILESCOCCN1C(=O)C2CCC(C(=O)Nc3ccc(F)cc3)CC2NC1=S
InChIInChI=1S/C18H22FN3O3S/c1-25-9-8-22-17(24)14-7-2-11(10-15(14)21-18(22)26)16(23)20-13-5-3-12(19)4-6-13/h3-6,11,14-15H,2,7-10H2,1H3,(H,20,23)(H,21,26)
InChIKeyKYNGTSMGCLMKQC-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.91
Rot. Bonds5

About N-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide

N-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide (PubChem CID 73453155) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
PubChem CID73453155
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC NameN-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
SMILESCOCCN1C(=O)C2CCC(C(=O)Nc3ccc(F)cc3)CC2NC1=S
InChIInChI=1S/C18H22FN3O3S/c1-25-9-8-22-17(24)14-7-2-11(10-15(14)21-18(22)26)16(23)20-13-5-3-12(19)4-6-13/h3-6,11,14-15H,2,7-10H2,1H3,(H,20,23)(H,21,26)
InChIKeyKYNGTSMGCLMKQC-UHFFFAOYSA-N
XLogP1.91
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyethyl)-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78345025
N-[(4-fluorophenyl)methyl]-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 73218413
N-(2-methoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78375990
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78345024
methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74824592
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78313596
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78344297
N-(4-fluorophenyl)cyclopropanecarboxamide
CID 532027
N-[4-(2-methoxyethylamino)phenyl]cyclopropanecarboxamide
CID 112980891
methyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74824591
3-amino-N-(4-fluorophenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119670664
(3R,5R)-N-(4-fluorophenyl)-5-[1-(2-methoxyacetyl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide
CID 92607838

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide (CID 73453155) is N-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide is COCCN1C(=O)C2CCC(C(=O)Nc3ccc(F)cc3)CC2NC1=S.
What is the InChIKey of N-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The InChIKey is KYNGTSMGCLMKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-25-9-8-22-17(24)14-7-2-11(10-15(14)21-18(22)26)16(23)20-13-5-3-12(19)4-6-13/h3-6,11,14-15H,2,7-10H2,1H3,(H,20,23)(H,21,26).
What are the key properties of N-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
N-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 73453155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).