2-[4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylphenyl]sulfanylacetic acid

C22H19N3O4S2 — CID 20805767

IUPAC2-[4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylphenyl]sulfanylacetic acid
SMILESCOc1ccc(-c2cc3nccn3c(Sc3ccc(SCC(=O)O)cc3)n2)cc1OC
InChIInChI=1S/C22H19N3O4S2/c1-28-18-8-3-14(11-19(18)29-2)17-12-20-23-9-10-25(20)22(24-17)31-16-6-4-15(5-7-16)30-13-21(26)27/h3-12H,13H2,1-2H3,(H,26,27)
InChIKeyZSVRKWKIDAGFJW-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.74
Rot. Bonds8

About 2-[4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylphenyl]sulfanylacetic acid

2-[4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylphenyl]sulfanylacetic acid (PubChem CID 20805767) has the molecular formula C22H19N3O4S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylphenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylphenyl]sulfanylacetic acid
PubChem CID20805767
Molecular FormulaC22H19N3O4S2
Molecular Weight453.55 g/mol
Exact Mass453.08
IUPAC Name2-[4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylphenyl]sulfanylacetic acid
SMILESCOc1ccc(-c2cc3nccn3c(Sc3ccc(SCC(=O)O)cc3)n2)cc1OC
InChIInChI=1S/C22H19N3O4S2/c1-28-18-8-3-14(11-19(18)29-2)17-12-20-23-9-10-25(20)22(24-17)31-16-6-4-15(5-7-16)30-13-21(26)27/h3-12H,13H2,1-2H3,(H,26,27)
InChIKeyZSVRKWKIDAGFJW-UHFFFAOYSA-N
XLogP4.74
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylaniline
CID 20806044
3-[4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylphenyl]-N,N-dimethylpropanamide
CID 20805860
[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] 2-methylpropanoate
CID 20805884
4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N,N-dimethylaniline
CID 20805883
7-(3,4-diethoxyphenyl)-5-ethylsulfanylimidazo[1,2-c]pyrimidine
CID 22386542
methyl 1-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidine-4-carboxylate
CID 20806107
5-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N-methylaniline
CID 20806074
4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxybenzenesulfonyl chloride
CID 22386549
4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxybenzenesulfonamide
CID 20805877
4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N-methylaniline;[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] trifluoromethanesulfonate;methanamine
CID 159682710
7-(3,4-dimethoxyphenyl)-5-[4-(4-methylphenyl)piperazin-1-yl]imidazo[1,2-c]pyrimidine
CID 20805928
3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]propanoic acid
CID 20805832

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylphenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylphenyl]sulfanylacetic acid (CID 20805767) is 2-[4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylphenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylphenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylphenyl]sulfanylacetic acid is COc1ccc(-c2cc3nccn3c(Sc3ccc(SCC(=O)O)cc3)n2)cc1OC.
What is the InChIKey of 2-[4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylphenyl]sulfanylacetic acid?
The InChIKey is ZSVRKWKIDAGFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S2/c1-28-18-8-3-14(11-19(18)29-2)17-12-20-23-9-10-25(20)22(24-17)31-16-6-4-15(5-7-16)30-13-21(26)27/h3-12H,13H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylphenyl]sulfanylacetic acid?
2-[4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylphenyl]sulfanylacetic acid has a molecular weight of 453.55 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylphenyl]sulfanylacetic acid is sourced from PubChem (CID 20805767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).