N-benzyl-3-[(2R)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide

C22H22N4O4S — CID 136727572

IUPACN-benzyl-3-[(2R)-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)NCc1ccccc1)C3=O
InChIInChI=1S/C22H22N4O4S/c1-29-17-10-14-16(11-18(17)30-2)25-22(31)26-20(14)24-15(21(26)28)8-9-19(27)23-12-13-6-4-3-5-7-13/h3-7,10-11,15,24H,8-9,12H2,1-2H3,(H,23,27)/t15-/m1/s1
InChIKeyKDYXIMSMRINGDW-OAHLLOKOSA-N
MW438.51 g/mol
LogP3.31
Rot. Bonds7

About N-benzyl-3-[(2R)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide

N-benzyl-3-[(2R)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide (PubChem CID 136727572) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-benzyl-3-[(2R)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[(2R)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide
PubChem CID136727572
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-benzyl-3-[(2R)-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)NCc1ccccc1)C3=O
InChIInChI=1S/C22H22N4O4S/c1-29-17-10-14-16(11-18(17)30-2)25-22(31)26-20(14)24-15(21(26)28)8-9-19(27)23-12-13-6-4-3-5-7-13/h3-7,10-11,15,24H,8-9,12H2,1-2H3,(H,23,27)/t15-/m1/s1
InChIKeyKDYXIMSMRINGDW-OAHLLOKOSA-N
XLogP3.31
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.31
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-[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
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
(2S)-8,9-dimethoxy-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 136727592
(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-[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
N-benzyl-3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 75491960
2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 4993912
3-(8,9-dimethoxy-2-oxo-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-3-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 163339963
(2R)-2-benzyl-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 137238991
(2R)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 136769059

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(2R)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide?
The IUPAC name of N-benzyl-3-[(2R)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide (CID 136727572) is N-benzyl-3-[(2R)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide.
What is the SMILES notation for N-benzyl-3-[(2R)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide?
The canonical SMILES for N-benzyl-3-[(2R)-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)NCc1ccccc1)C3=O.
What is the InChIKey of N-benzyl-3-[(2R)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide?
The InChIKey is KDYXIMSMRINGDW-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-29-17-10-14-16(11-18(17)30-2)25-22(31)26-20(14)24-15(21(26)28)8-9-19(27)23-12-13-6-4-3-5-7-13/h3-7,10-11,15,24H,8-9,12H2,1-2H3,(H,23,27)/t15-/m1/s1.
What are the key properties of N-benzyl-3-[(2R)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide?
N-benzyl-3-[(2R)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide has a molecular weight of 438.51 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(2R)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide is sourced from PubChem (CID 136727572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).