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

C33H29FN4O3S3 — CID 139473351

IUPAC2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-propan-2-ylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)c1ccc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)=O)c(F)c3)c2)s1
InChIInChI=1S/C33H29FN4O3S3/c1-19(2)29-12-11-24(43-29)10-8-20-4-3-5-23(14-20)31-25(15-22-9-13-30(44(35)41)26(34)16-22)28(17-21-6-7-21)38(37-31)33-36-27(18-42-33)32(39)40/h3-5,9,11-14,16,18-19,21H,6-7,15,17,35H2,1-2H3,(H,39,40)
InChIKeyZSPNPUDUFAPRBT-UHFFFAOYSA-N
MW644.82 g/mol
LogP6.94
Rot. Bonds9

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

2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-propan-2-ylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 139473351) has the molecular formula C33H29FN4O3S3 and a molecular weight of 644.82 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-propan-2-ylthiophen-2-yl)ethynyl]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-propan-2-ylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID139473351
Molecular FormulaC33H29FN4O3S3
Molecular Weight644.82 g/mol
Exact Mass644.14
IUPAC Name2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-propan-2-ylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)c1ccc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)=O)c(F)c3)c2)s1
InChIInChI=1S/C33H29FN4O3S3/c1-19(2)29-12-11-24(43-29)10-8-20-4-3-5-23(14-20)31-25(15-22-9-13-30(44(35)41)26(34)16-22)28(17-21-6-7-21)38(37-31)33-36-27(18-42-33)32(39)40/h3-5,9,11-14,16,18-19,21H,6-7,15,17,35H2,1-2H3,(H,39,40)
InChIKeyZSPNPUDUFAPRBT-UHFFFAOYSA-N
XLogP6.94
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-propan-2-ylthiophen-2-yl)ethynyl]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-propan-2-ylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 139473351) is 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-propan-2-ylthiophen-2-yl)ethynyl]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-propan-2-ylthiophen-2-yl)ethynyl]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-propan-2-ylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is CC(C)c1ccc(C#Cc2cccc(-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-propan-2-ylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZSPNPUDUFAPRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O3S3/c1-19(2)29-12-11-24(43-29)10-8-20-4-3-5-23(14-20)31-25(15-22-9-13-30(44(35)41)26(34)16-22)28(17-21-6-7-21)38(37-31)33-36-27(18-42-33)32(39)40/h3-5,9,11-14,16,18-19,21H,6-7,15,17,35H2,1-2H3,(H,39,40).
What are the key properties of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-propan-2-ylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-propan-2-ylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 644.82 g/mol, XLogP of 6.94, 9 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-propan-2-ylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 139473351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).