2-[2-fluoro-5-methoxy-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid

C28H24FN3O5S2 — CID 123416018

IUPAC2-[2-fluoro-5-methoxy-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
SMILESCOc1cc(CC(=O)O)c(F)cc1-c1cc2sc(-c3cnn(C)c3NC(=O)OC(C)c3ccccc3)cc2s1
InChIInChI=1S/C28H24FN3O5S2/c1-15(16-7-5-4-6-8-16)37-28(35)31-27-19(14-30-32(27)2)23-13-25-24(39-23)12-22(38-25)18-11-20(29)17(10-26(33)34)9-21(18)36-3/h4-9,11-15H,10H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyIPLOFMNXTUQNEV-UHFFFAOYSA-N
MW565.65 g/mol
LogP7.11
Rot. Bonds8

About 2-[2-fluoro-5-methoxy-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid

2-[2-fluoro-5-methoxy-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid (PubChem CID 123416018) has the molecular formula C28H24FN3O5S2 and a molecular weight of 565.65 g/mol. Its IUPAC name is 2-[2-fluoro-5-methoxy-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-5-methoxy-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
PubChem CID123416018
Molecular FormulaC28H24FN3O5S2
Molecular Weight565.65 g/mol
Exact Mass565.11
IUPAC Name2-[2-fluoro-5-methoxy-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
SMILESCOc1cc(CC(=O)O)c(F)cc1-c1cc2sc(-c3cnn(C)c3NC(=O)OC(C)c3ccccc3)cc2s1
InChIInChI=1S/C28H24FN3O5S2/c1-15(16-7-5-4-6-8-16)37-28(35)31-27-19(14-30-32(27)2)23-13-25-24(39-23)12-22(38-25)18-11-20(29)17(10-26(33)34)9-21(18)36-3/h4-9,11-15H,10H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyIPLOFMNXTUQNEV-UHFFFAOYSA-N
XLogP7.11
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid
CID 123403741
2-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethoxy)phenyl]acetic acid
CID 90298761
1-[2,6-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298262
1-[2-chloro-5-fluoro-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 123701107
1-[2-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90299121
2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid
CID 123960416
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70819507
2-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
CID 123373619
2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid
CID 90298492
[(1R)-1-phenylethyl] N-[4-(4-aminophenyl)-1-methylpyrazol-5-yl]carbamate
CID 90298894
methyl 1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264564
1-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
CID 70819175

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-methoxy-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-5-methoxy-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid (CID 123416018) is 2-[2-fluoro-5-methoxy-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-5-methoxy-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-5-methoxy-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid is COc1cc(CC(=O)O)c(F)cc1-c1cc2sc(-c3cnn(C)c3NC(=O)OC(C)c3ccccc3)cc2s1.
What is the InChIKey of 2-[2-fluoro-5-methoxy-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid?
The InChIKey is IPLOFMNXTUQNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O5S2/c1-15(16-7-5-4-6-8-16)37-28(35)31-27-19(14-30-32(27)2)23-13-25-24(39-23)12-22(38-25)18-11-20(29)17(10-26(33)34)9-21(18)36-3/h4-9,11-15H,10H2,1-3H3,(H,31,35)(H,33,34).
What are the key properties of 2-[2-fluoro-5-methoxy-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid?
2-[2-fluoro-5-methoxy-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid has a molecular weight of 565.65 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-methoxy-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid is sourced from PubChem (CID 123416018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).