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

C31H25N3O4S2 — CID 123403741

IUPAC2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid
SMILESCC(OC(=O)Nc1c(-c2cc3sc(-c4ccc(CC(=O)O)c5ccccc45)cc3s2)cnn1C)c1ccccc1
InChIInChI=1S/C31H25N3O4S2/c1-18(19-8-4-3-5-9-19)38-31(37)33-30-24(17-32-34(30)2)26-16-28-27(40-26)15-25(39-28)23-13-12-20(14-29(35)36)21-10-6-7-11-22(21)23/h3-13,15-18H,14H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyQYMLNVWOLCQGPG-UHFFFAOYSA-N
MW567.69 g/mol
LogP8.12
Rot. Bonds7

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

2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid (PubChem CID 123403741) has the molecular formula C31H25N3O4S2 and a molecular weight of 567.69 g/mol. Its IUPAC name is 2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid
PubChem CID123403741
Molecular FormulaC31H25N3O4S2
Molecular Weight567.69 g/mol
Exact Mass567.13
IUPAC Name2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid
SMILESCC(OC(=O)Nc1c(-c2cc3sc(-c4ccc(CC(=O)O)c5ccccc45)cc3s2)cnn1C)c1ccccc1
InChIInChI=1S/C31H25N3O4S2/c1-18(19-8-4-3-5-9-19)38-31(37)33-30-24(17-32-34(30)2)26-16-28-27(40-26)15-25(39-28)23-13-12-20(14-29(35)36)21-10-6-7-11-22(21)23/h3-13,15-18H,14H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyQYMLNVWOLCQGPG-UHFFFAOYSA-N
XLogP8.12
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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
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
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-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-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70819507
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
[(1R)-1-phenylethyl] N-[4-(4-aminophenyl)-1-methylpyrazol-5-yl]carbamate
CID 90298894
1-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
CID 70819175
ethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate
CID 70856237
2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid
CID 90298492
[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate
CID 88996352

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid?
The IUPAC name of 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) is 2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid is CC(OC(=O)Nc1c(-c2cc3sc(-c4ccc(CC(=O)O)c5ccccc45)cc3s2)cnn1C)c1ccccc1.
What is the InChIKey of 2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid?
The InChIKey is QYMLNVWOLCQGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O4S2/c1-18(19-8-4-3-5-9-19)38-31(37)33-30-24(17-32-34(30)2)26-16-28-27(40-26)15-25(39-28)23-13-12-20(14-29(35)36)21-10-6-7-11-22(21)23/h3-13,15-18H,14H2,1-2H3,(H,33,37)(H,35,36).
What are the key properties of 2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid?
2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid has a molecular weight of 567.69 g/mol, XLogP of 8.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid is sourced from PubChem (CID 123403741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).