2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)cyclopropyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C32H29FN4O3S3 — CID 139473040

IUPAC2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)cyclopropyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(C2CC2c2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)=O)c(F)c3)c2)s1
InChIInChI=1S/C32H29FN4O3S3/c1-17-5-9-28(42-17)23-15-22(23)20-3-2-4-21(14-20)30-24(11-19-8-10-29(43(34)40)25(33)12-19)27(13-18-6-7-18)37(36-30)32-35-26(16-41-32)31(38)39/h2-5,8-10,12,14,16,18,22-23H,6-7,11,13,15,34H2,1H3,(H,38,39)
InChIKeyKOULZWHLNTXCBM-UHFFFAOYSA-N
MW632.81 g/mol
LogP7.00
Rot. Bonds10

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

2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)cyclopropyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 139473040) has the molecular formula C32H29FN4O3S3 and a molecular weight of 632.81 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)cyclopropyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)cyclopropyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID139473040
Molecular FormulaC32H29FN4O3S3
Molecular Weight632.81 g/mol
Exact Mass632.14
IUPAC Name2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)cyclopropyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(C2CC2c2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)=O)c(F)c3)c2)s1
InChIInChI=1S/C32H29FN4O3S3/c1-17-5-9-28(42-17)23-15-22(23)20-3-2-4-21(14-20)30-24(11-19-8-10-29(43(34)40)25(33)12-19)27(13-18-6-7-18)37(36-30)32-35-26(16-41-32)31(38)39/h2-5,8-10,12,14,16,18,22-23H,6-7,11,13,15,34H2,1H3,(H,38,39)
InChIKeyKOULZWHLNTXCBM-UHFFFAOYSA-N
XLogP7.00
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)cyclopropyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)cyclopropyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)cyclopropyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 139473040) is 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)cyclopropyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)cyclopropyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)cyclopropyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(C2CC2c2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)=O)c(F)c3)c2)s1.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)cyclopropyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KOULZWHLNTXCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O3S3/c1-17-5-9-28(42-17)23-15-22(23)20-3-2-4-21(14-20)30-24(11-19-8-10-29(43(34)40)25(33)12-19)27(13-18-6-7-18)37(36-30)32-35-26(16-41-32)31(38)39/h2-5,8-10,12,14,16,18,22-23H,6-7,11,13,15,34H2,1H3,(H,38,39).
What are the key properties of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)cyclopropyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)cyclopropyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 632.81 g/mol, XLogP of 7.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)cyclopropyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 139473040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).