N-[2-(4-chlorophenyl)ethyl]-3-[(2S)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide

C23H23ClN4O4S — CID 136727577

IUPACN-[2-(4-chlorophenyl)ethyl]-3-[(2S)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide
SMILESCOc1cc2nc(=S)n3c(c2cc1OC)N[C@@H](CCC(=O)NCCc1ccc(Cl)cc1)C3=O
InChIInChI=1S/C23H23ClN4O4S/c1-31-18-11-15-17(12-19(18)32-2)27-23(33)28-21(15)26-16(22(28)30)7-8-20(29)25-10-9-13-3-5-14(24)6-4-13/h3-6,11-12,16,26H,7-10H2,1-2H3,(H,25,29)/t16-/m0/s1
InChIKeyRFNVHVLMUSTLLP-INIZCTEOSA-N
MW486.98 g/mol
LogP4.01
Rot. Bonds8

About N-[2-(4-chlorophenyl)ethyl]-3-[(2S)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide

N-[2-(4-chlorophenyl)ethyl]-3-[(2S)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide (PubChem CID 136727577) has the molecular formula C23H23ClN4O4S and a molecular weight of 486.98 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-[(2S)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-3-[(2S)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide
PubChem CID136727577
Molecular FormulaC23H23ClN4O4S
Molecular Weight486.98 g/mol
Exact Mass486.11
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-3-[(2S)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide
SMILESCOc1cc2nc(=S)n3c(c2cc1OC)N[C@@H](CCC(=O)NCCc1ccc(Cl)cc1)C3=O
InChIInChI=1S/C23H23ClN4O4S/c1-31-18-11-15-17(12-19(18)32-2)27-23(33)28-21(15)26-16(22(28)30)7-8-20(29)25-10-9-13-3-5-14(24)6-4-13/h3-6,11-12,16,26H,7-10H2,1-2H3,(H,25,29)/t16-/m0/s1
InChIKeyRFNVHVLMUSTLLP-INIZCTEOSA-N
XLogP4.01
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.01
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-benzyl-3-[(2R)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide
CID 136727572
N-[(4-chlorophenyl)methyl]-3-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide
CID 136668514
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-[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
3-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide
CID 75465482
N-[2-(4-hydroxyphenyl)ethyl]-3-[(4S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 91638035
3-[1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 42962374
N-[2-(4-chlorophenyl)ethyl]-3-(4-methoxy-3-methylphenyl)propanamide
CID 100541611
3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 39378134
3-(8,9-dimethoxy-2-oxo-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-3-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 163339963
N-[2-(4-chlorophenyl)ethyl]butanamide
CID 60628099

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[(2S)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide?
The IUPAC name of 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) is N-[2-(4-chlorophenyl)ethyl]-3-[(2S)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3-[(2S)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-[(2S)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide is COc1cc2nc(=S)n3c(c2cc1OC)N[C@@H](CCC(=O)NCCc1ccc(Cl)cc1)C3=O.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-[(2S)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide?
The InChIKey is RFNVHVLMUSTLLP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23ClN4O4S/c1-31-18-11-15-17(12-19(18)32-2)27-23(33)28-21(15)26-16(22(28)30)7-8-20(29)25-10-9-13-3-5-14(24)6-4-13/h3-6,11-12,16,26H,7-10H2,1-2H3,(H,25,29)/t16-/m0/s1.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-[(2S)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide?
N-[2-(4-chlorophenyl)ethyl]-3-[(2S)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide has a molecular weight of 486.98 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-3-[(2S)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide is sourced from PubChem (CID 136727577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).