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

C21H29N3O3S — CID 78375990

IUPACN-(2-methoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
SMILESCCCCCN1C(=O)C2CCC(C(=O)Nc3ccccc3OC)CC2NC1=S
InChIInChI=1S/C21H29N3O3S/c1-3-4-7-12-24-20(26)15-11-10-14(13-17(15)23-21(24)28)19(25)22-16-8-5-6-9-18(16)27-2/h5-6,8-9,14-15,17H,3-4,7,10-13H2,1-2H3,(H,22,25)(H,23,28)
InChIKeyYDJFARRTOSZKBN-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.33
Rot. Bonds7

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

N-(2-methoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide (PubChem CID 78375990) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
PubChem CID78375990
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-(2-methoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
SMILESCCCCCN1C(=O)C2CCC(C(=O)Nc3ccccc3OC)CC2NC1=S
InChIInChI=1S/C21H29N3O3S/c1-3-4-7-12-24-20(26)15-11-10-14(13-17(15)23-21(24)28)19(25)22-16-8-5-6-9-18(16)27-2/h5-6,8-9,14-15,17H,3-4,7,10-13H2,1-2H3,(H,22,25)(H,23,28)
InChIKeyYDJFARRTOSZKBN-UHFFFAOYSA-N
XLogP3.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(2-methoxyethyl)-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78345025
4-N-(2-methoxyphenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144383
N-(2-methoxyphenyl)-1-octanoylpiperidine-4-carboxamide
CID 55653511
4-N-(2-ethoxyphenyl)-1-N-(2-methoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109151014
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
1-N-(2-methoxyphenyl)-2-N-pentylcyclopropane-1,2-dicarboxamide
CID 109140052
1-N-(2-methoxyphenyl)-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109144578
4-N-(2-chlorophenyl)-1-N-(2-methoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109150938
4-ethyl-N-(2-methoxyphenyl)piperidine-2-carboxamide
CID 114427816
4-(aminomethyl)-N-(2-methoxyphenyl)cyclohexane-1-carboxamide
CID 79527313
(3R)-1-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 93490919
N-benzyl-N-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78377414

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide (CID 78375990) is N-(2-methoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide is CCCCCN1C(=O)C2CCC(C(=O)Nc3ccccc3OC)CC2NC1=S.
What is the InChIKey of N-(2-methoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The InChIKey is YDJFARRTOSZKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-3-4-7-12-24-20(26)15-11-10-14(13-17(15)23-21(24)28)19(25)22-16-8-5-6-9-18(16)27-2/h5-6,8-9,14-15,17H,3-4,7,10-13H2,1-2H3,(H,22,25)(H,23,28).
What are the key properties of N-(2-methoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
N-(2-methoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 78375990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).