3-(3-methoxypropyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C24H25N5O3S — CID 55462249

IUPAC3-(3-methoxypropyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)NC(c3ccccc3)c3nccn3C)ccc2c1=O
InChIInChI=1S/C24H25N5O3S/c1-28-13-11-25-21(28)20(16-7-4-3-5-8-16)27-22(30)17-9-10-18-19(15-17)26-24(33)29(23(18)31)12-6-14-32-2/h3-5,7-11,13,15,20H,6,12,14H2,1-2H3,(H,26,33)(H,27,30)
InChIKeyAUICCYIHFDWNSO-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.35
Rot. Bonds8

About 3-(3-methoxypropyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-(3-methoxypropyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 55462249) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(3-methoxypropyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID55462249
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name3-(3-methoxypropyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)NC(c3ccccc3)c3nccn3C)ccc2c1=O
InChIInChI=1S/C24H25N5O3S/c1-28-13-11-25-21(28)20(16-7-4-3-5-8-16)27-22(30)17-9-10-18-19(15-17)26-24(33)29(23(18)31)12-6-14-32-2/h3-5,7-11,13,15,20H,6,12,14H2,1-2H3,(H,26,33)(H,27,30)
InChIKeyAUICCYIHFDWNSO-UHFFFAOYSA-N
XLogP3.35
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55461538
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55457792
N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 45353199
N-[1-(4-ethoxyphenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55474853
N-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46543040
3-(2-methoxyethyl)-4-oxo-N-pyridin-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 18592722
N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541954
3-(3-methoxypropyl)-N-[2-(2-methylimidazol-1-yl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 154774483
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4641995
3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60555865
3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27660271
N-[2-(4-methoxyphenoxy)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46451164

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(3-methoxypropyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 55462249) is 3-(3-methoxypropyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(3-methoxypropyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(3-methoxypropyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COCCCn1c(=S)[nH]c2cc(C(=O)NC(c3ccccc3)c3nccn3C)ccc2c1=O.
What is the InChIKey of 3-(3-methoxypropyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is AUICCYIHFDWNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-28-13-11-25-21(28)20(16-7-4-3-5-8-16)27-22(30)17-9-10-18-19(15-17)26-24(33)29(23(18)31)12-6-14-32-2/h3-5,7-11,13,15,20H,6,12,14H2,1-2H3,(H,26,33)(H,27,30).
What are the key properties of 3-(3-methoxypropyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-(3-methoxypropyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 55462249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).