1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

C24H17ClN2O4S3 — CID 71266296

IUPAC1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1csnc1C#Cc1cc2sc(C3(C(=O)O)CC3)cc2s1)c1ccccc1Cl
InChIInChI=1S/C24H17ClN2O4S3/c1-13(15-4-2-3-5-16(15)25)31-23(30)26-18-12-32-27-17(18)7-6-14-10-19-20(33-14)11-21(34-19)24(8-9-24)22(28)29/h2-5,10-13H,8-9H2,1H3,(H,26,30)(H,28,29)
InChIKeyGWQVAPJTPSZMRB-UHFFFAOYSA-N
MW529.06 g/mol
LogP6.90
Rot. Bonds5

About 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71266296) has the molecular formula C24H17ClN2O4S3 and a molecular weight of 529.06 g/mol. Its IUPAC name is 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
PubChem CID71266296
Molecular FormulaC24H17ClN2O4S3
Molecular Weight529.06 g/mol
Exact Mass528.00
IUPAC Name1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1csnc1C#Cc1cc2sc(C3(C(=O)O)CC3)cc2s1)c1ccccc1Cl
InChIInChI=1S/C24H17ClN2O4S3/c1-13(15-4-2-3-5-16(15)25)31-23(30)26-18-12-32-27-17(18)7-6-14-10-19-20(33-14)11-21(34-19)24(8-9-24)22(28)29/h2-5,10-13H,8-9H2,1H3,(H,26,30)(H,28,29)
InChIKeyGWQVAPJTPSZMRB-UHFFFAOYSA-N
XLogP6.90
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.06
LogP ≤ 56.90
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 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 71266296) is 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1csnc1C#Cc1cc2sc(C3(C(=O)O)CC3)cc2s1)c1ccccc1Cl.
What is the InChIKey of 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is GWQVAPJTPSZMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O4S3/c1-13(15-4-2-3-5-16(15)25)31-23(30)26-18-12-32-27-17(18)7-6-14-10-19-20(33-14)11-21(34-19)24(8-9-24)22(28)29/h2-5,10-13H,8-9H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 529.06 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).