N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C24H28N4O5S — CID 30549337

IUPACN-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc([C@@H](CNC(=O)c2ccc3c(=O)n(C)c(=S)[nH]c3c2)N2CCOCC2)cc1OC
InChIInChI=1S/C24H28N4O5S/c1-27-23(30)17-6-4-16(12-18(17)26-24(27)34)22(29)25-14-19(28-8-10-33-11-9-28)15-5-7-20(31-2)21(13-15)32-3/h4-7,12-13,19H,8-11,14H2,1-3H3,(H,25,29)(H,26,34)/t19-/m1/s1
InChIKeyQBBUPYAEFDPMTO-LJQANCHMSA-N
MW484.58 g/mol
LogP2.42
Rot. Bonds7

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

N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 30549337) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID30549337
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC NameN-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc([C@@H](CNC(=O)c2ccc3c(=O)n(C)c(=S)[nH]c3c2)N2CCOCC2)cc1OC
InChIInChI=1S/C24H28N4O5S/c1-27-23(30)17-6-4-16(12-18(17)26-24(27)34)22(29)25-14-19(28-8-10-33-11-9-28)15-5-7-20(31-2)21(13-15)32-3/h4-7,12-13,19H,8-11,14H2,1-3H3,(H,25,29)(H,26,34)/t19-/m1/s1
InChIKeyQBBUPYAEFDPMTO-LJQANCHMSA-N
XLogP2.42
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 30549132
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylbenzamide
CID 25484973
3-amino-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]benzamide
CID 119830154
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 39110513
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 55388124
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethoxy-4-propoxybenzamide
CID 29359882
3-(3-methoxypropyl)-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55520172
2-chloro-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]pyridine-4-carboxamide
CID 46525244
N-[2-[[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 24646997
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-(trifluoromethylsulfanyl)benzamide
CID 43019513
1-acetyl-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2,3-dihydroindole-5-carboxamide
CID 24647042
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-(2-methylphenyl)acetamide
CID 51200983

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 30549337) is N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COc1ccc([C@@H](CNC(=O)c2ccc3c(=O)n(C)c(=S)[nH]c3c2)N2CCOCC2)cc1OC.
What is the InChIKey of N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is QBBUPYAEFDPMTO-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-27-23(30)17-6-4-16(12-18(17)26-24(27)34)22(29)25-14-19(28-8-10-33-11-9-28)15-5-7-20(31-2)21(13-15)32-3/h4-7,12-13,19H,8-11,14H2,1-3H3,(H,25,29)(H,26,34)/t19-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 30549337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).