2-[3-(cyclopropylmethyl)-5-(3-phenylmethoxyphenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C31H28N4O4S2 — CID 156568306

IUPAC2-[3-(cyclopropylmethyl)-5-(3-phenylmethoxyphenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)c1ccc(Cc2c(CC3CC3)nn(-c3nc(C(=O)O)cs3)c2-c2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C31H28N4O4S2/c32-41(38)25-13-11-20(12-14-25)15-26-27(16-21-9-10-21)34-35(31-33-28(19-40-31)30(36)37)29(26)23-7-4-8-24(17-23)39-18-22-5-2-1-3-6-22/h1-8,11-14,17,19,21H,9-10,15-16,18,32H2,(H,36,37)
InChIKeyVYUWBOBTVORDEZ-UHFFFAOYSA-N
MW584.72 g/mol
LogP5.80
Rot. Bonds11

About 2-[3-(cyclopropylmethyl)-5-(3-phenylmethoxyphenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-(cyclopropylmethyl)-5-(3-phenylmethoxyphenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 156568306) has the molecular formula C31H28N4O4S2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethyl)-5-(3-phenylmethoxyphenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(cyclopropylmethyl)-5-(3-phenylmethoxyphenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID156568306
Molecular FormulaC31H28N4O4S2
Molecular Weight584.72 g/mol
Exact Mass584.16
IUPAC Name2-[3-(cyclopropylmethyl)-5-(3-phenylmethoxyphenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)c1ccc(Cc2c(CC3CC3)nn(-c3nc(C(=O)O)cs3)c2-c2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C31H28N4O4S2/c32-41(38)25-13-11-20(12-14-25)15-26-27(16-21-9-10-21)34-35(31-33-28(19-40-31)30(36)37)29(26)23-7-4-8-24(17-23)39-18-22-5-2-1-3-6-22/h1-8,11-14,17,19,21H,9-10,15-16,18,32H2,(H,36,37)
InChIKeyVYUWBOBTVORDEZ-UHFFFAOYSA-N
XLogP5.80
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethyl)-5-(3-phenylmethoxyphenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(cyclopropylmethyl)-5-(3-phenylmethoxyphenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 156568306) is 2-[3-(cyclopropylmethyl)-5-(3-phenylmethoxyphenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(cyclopropylmethyl)-5-(3-phenylmethoxyphenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(cyclopropylmethyl)-5-(3-phenylmethoxyphenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)c1ccc(Cc2c(CC3CC3)nn(-c3nc(C(=O)O)cs3)c2-c2cccc(OCc3ccccc3)c2)cc1.
What is the InChIKey of 2-[3-(cyclopropylmethyl)-5-(3-phenylmethoxyphenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VYUWBOBTVORDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O4S2/c32-41(38)25-13-11-20(12-14-25)15-26-27(16-21-9-10-21)34-35(31-33-28(19-40-31)30(36)37)29(26)23-7-4-8-24(17-23)39-18-22-5-2-1-3-6-22/h1-8,11-14,17,19,21H,9-10,15-16,18,32H2,(H,36,37).
What are the key properties of 2-[3-(cyclopropylmethyl)-5-(3-phenylmethoxyphenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(cyclopropylmethyl)-5-(3-phenylmethoxyphenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 584.72 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethyl)-5-(3-phenylmethoxyphenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 156568306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).