1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

C25H22N4O3S2 — CID 123561323

IUPAC1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
SMILESCC(NC(=O)Nc1c(C#Cc2cc3sc(C4(C(=O)O)CC4)cc3s2)cnn1C)c1ccccc1
InChIInChI=1S/C25H22N4O3S2/c1-15(16-6-4-3-5-7-16)27-24(32)28-22-17(14-26-29(22)2)8-9-18-12-19-20(33-18)13-21(34-19)25(10-11-25)23(30)31/h3-7,12-15H,10-11H2,1-2H3,(H,30,31)(H2,27,28,32)
InChIKeyCDTSCVPPQQJXDW-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.09
Rot. Bonds5

About 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 123561323) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
PubChem CID123561323
Molecular FormulaC25H22N4O3S2
Molecular Weight490.61 g/mol
Exact Mass490.11
IUPAC Name1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
SMILESCC(NC(=O)Nc1c(C#Cc2cc3sc(C4(C(=O)O)CC4)cc3s2)cnn1C)c1ccccc1
InChIInChI=1S/C25H22N4O3S2/c1-15(16-6-4-3-5-7-16)27-24(32)28-22-17(14-26-29(22)2)8-9-18-12-19-20(33-18)13-21(34-19)25(10-11-25)23(30)31/h3-7,12-15H,10-11H2,1-2H3,(H,30,31)(H2,27,28,32)
InChIKeyCDTSCVPPQQJXDW-UHFFFAOYSA-N
XLogP5.09
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 123561323) is 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is CC(NC(=O)Nc1c(C#Cc2cc3sc(C4(C(=O)O)CC4)cc3s2)cnn1C)c1ccccc1.
What is the InChIKey of 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is CDTSCVPPQQJXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c1-15(16-6-4-3-5-7-16)27-24(32)28-22-17(14-26-29(22)2)8-9-18-12-19-20(33-18)13-21(34-19)25(10-11-25)23(30)31/h3-7,12-15H,10-11H2,1-2H3,(H,30,31)(H2,27,28,32).
What are the key properties of 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 490.61 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123561323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).