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

C23H26N4O4S — CID 3242678

IUPAC3-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NCCN3CCOCC3)ccc2c1=O
InChIInChI=1S/C23H26N4O4S/c1-30-20-5-3-2-4-17(20)15-27-22(29)18-7-6-16(14-19(18)25-23(27)32)21(28)24-8-9-26-10-12-31-13-11-26/h2-7,14H,8-13,15H2,1H3,(H,24,28)(H,25,32)
InChIKeyKWKJDURCVUDDMC-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.18
Rot. Bonds7

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

3-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 3242678) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID3242678
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name3-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NCCN3CCOCC3)ccc2c1=O
InChIInChI=1S/C23H26N4O4S/c1-30-20-5-3-2-4-17(20)15-27-22(29)18-7-6-16(14-19(18)25-23(27)32)21(28)24-8-9-26-10-12-31-13-11-26/h2-7,14H,8-13,15H2,1H3,(H,24,28)(H,25,32)
InChIKeyKWKJDURCVUDDMC-UHFFFAOYSA-N
XLogP2.18
TPSA88.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 7032853
N-[(2-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3324304
N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27252855
methyl 4-oxo-3-[[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 27371288
N-(2-morpholin-4-ylethyl)-6-oxo-5H-phenanthridine-3-carboxamide
CID 10132635
N-(2-morpholin-4-ylethyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 22109781
N-(2-morpholin-4-ylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 3380109
3-[(2-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4194144
3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5091461
N-(2-morpholin-4-ylethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 23474561
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 30549337
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3237100

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 3242678) is 3-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NCCN3CCOCC3)ccc2c1=O.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is KWKJDURCVUDDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-30-20-5-3-2-4-17(20)15-27-22(29)18-7-6-16(14-19(18)25-23(27)32)21(28)24-8-9-26-10-12-31-13-11-26/h2-7,14H,8-13,15H2,1H3,(H,24,28)(H,25,32).
What are the key properties of 3-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 3242678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).