N-[(4-chlorophenyl)methyl]-3-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide

C20H17ClN4O2S — CID 136668514

IUPACN-[(4-chlorophenyl)methyl]-3-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide
SMILESO=C(CC[C@@H]1Nc2c3ccccc3nc(=S)n2C1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O2S/c21-13-7-5-12(6-8-13)11-22-17(26)10-9-16-19(27)25-18(23-16)14-3-1-2-4-15(14)24-20(25)28/h1-8,16,23H,9-11H2,(H,22,26)/t16-/m0/s1
InChIKeyMCAZSZUEEKIVTL-INIZCTEOSA-N
MW412.90 g/mol
LogP3.95
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-3-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide

N-[(4-chlorophenyl)methyl]-3-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide (PubChem CID 136668514) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide
PubChem CID136668514
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC NameN-[(4-chlorophenyl)methyl]-3-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide
SMILESO=C(CC[C@@H]1Nc2c3ccccc3nc(=S)n2C1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O2S/c21-13-7-5-12(6-8-13)11-22-17(26)10-9-16-19(27)25-18(23-16)14-3-1-2-4-15(14)24-20(25)28/h1-8,16,23H,9-11H2,(H,22,26)/t16-/m0/s1
InChIKeyMCAZSZUEEKIVTL-INIZCTEOSA-N
XLogP3.95
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.95
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

3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide
CID 5054281
3-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]-N-pentylpropanamide
CID 136728794
N-benzyl-3-[(2R)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide
CID 136727572
N-[2-(4-chlorophenyl)ethyl]-3-[(2S)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide
CID 136727577
(2R)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 136769059
N-(furan-2-ylmethyl)-2-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]acetamide
CID 136697048
(2R)-2-benzyl-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 137238991
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[(2R)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide
CID 136769039
(2S)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 136769067
2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 4993912
(2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 136769075
N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]acetamide
CID 136919096

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide (CID 136668514) is N-[(4-chlorophenyl)methyl]-3-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide is O=C(CC[C@@H]1Nc2c3ccccc3nc(=S)n2C1=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide?
The InChIKey is MCAZSZUEEKIVTL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c21-13-7-5-12(6-8-13)11-22-17(26)10-9-16-19(27)25-18(23-16)14-3-1-2-4-15(14)24-20(25)28/h1-8,16,23H,9-11H2,(H,22,26)/t16-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-3-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide?
N-[(4-chlorophenyl)methyl]-3-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide has a molecular weight of 412.90 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide is sourced from PubChem (CID 136668514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).