3-(2,4-dimethoxyphenyl)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C25H29N3O4S — CID 92652866

IUPAC3-(2,4-dimethoxyphenyl)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(C(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)ccc3c2=O)c(OC)c1
InChIInChI=1S/C25H29N3O4S/c1-14-6-5-7-19(15(14)2)26-23(29)16-8-10-18-20(12-16)27-25(33)28(24(18)30)21-11-9-17(31-3)13-22(21)32-4/h8-15,19H,5-7H2,1-4H3,(H,26,29)(H,27,33)/t14-,15-,19+/m0/s1
InChIKeyVSTISUBNKLERTH-YZVOILCLSA-N
MW467.59 g/mol
LogP4.62
Rot. Bonds5

About 3-(2,4-dimethoxyphenyl)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-(2,4-dimethoxyphenyl)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 92652866) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID92652866
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name3-(2,4-dimethoxyphenyl)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(C(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)ccc3c2=O)c(OC)c1
InChIInChI=1S/C25H29N3O4S/c1-14-6-5-7-19(15(14)2)26-23(29)16-8-10-18-20(12-16)27-25(33)28(24(18)30)21-11-9-17(31-3)13-22(21)32-4/h8-15,19H,5-7H2,1-4H3,(H,26,29)(H,27,33)/t14-,15-,19+/m0/s1
InChIKeyVSTISUBNKLERTH-YZVOILCLSA-N
XLogP4.62
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 93155352
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 92652877
N-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 126478593
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 124904700
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 124904699
3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 3439773
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-methoxybenzamide
CID 51665263
N-(2,3-dimethylcyclohexyl)-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3501248
3-[2-(cyclohexen-1-yl)ethyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4046668
N-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide
CID 3236914
N-(2-hydroxycyclohexyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 102560319
3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 92503999

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 92652866) is 3-(2,4-dimethoxyphenyl)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COc1ccc(-n2c(=S)[nH]c3cc(C(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)ccc3c2=O)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is VSTISUBNKLERTH-YZVOILCLSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-14-6-5-7-19(15(14)2)26-23(29)16-8-10-18-20(12-16)27-25(33)28(24(18)30)21-11-9-17(31-3)13-22(21)32-4/h8-15,19H,5-7H2,1-4H3,(H,26,29)(H,27,33)/t14-,15-,19+/m0/s1.
What are the key properties of 3-(2,4-dimethoxyphenyl)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-(2,4-dimethoxyphenyl)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 92652866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).