1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C26H21ClN2O4S2 — CID 76683469

IUPAC1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccsn1
InChIInChI=1S/C26H21ClN2O4S2/c1-15(20-10-13-34-29-20)33-25(32)28-21-14-22(27)35-23(21)18-4-2-16(3-5-18)17-6-8-19(9-7-17)26(11-12-26)24(30)31/h2-10,13-15H,11-12H2,1H3,(H,28,32)(H,30,31)
InChIKeyVGBRWZTUHMBNKD-UHFFFAOYSA-N
MW525.05 g/mol
LogP7.62
Rot. Bonds7

About 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 76683469) has the molecular formula C26H21ClN2O4S2 and a molecular weight of 525.05 g/mol. Its IUPAC name is 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID76683469
Molecular FormulaC26H21ClN2O4S2
Molecular Weight525.05 g/mol
Exact Mass524.06
IUPAC Name1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccsn1
InChIInChI=1S/C26H21ClN2O4S2/c1-15(20-10-13-34-29-20)33-25(32)28-21-14-22(27)35-23(21)18-4-2-16(3-5-18)17-6-8-19(9-7-17)26(11-12-26)24(30)31/h2-10,13-15H,11-12H2,1H3,(H,28,32)(H,30,31)
InChIKeyVGBRWZTUHMBNKD-UHFFFAOYSA-N
XLogP7.62
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 76683469) is 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccsn1.
What is the InChIKey of 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VGBRWZTUHMBNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O4S2/c1-15(20-10-13-34-29-20)33-25(32)28-21-14-22(27)35-23(21)18-4-2-16(3-5-18)17-6-8-19(9-7-17)26(11-12-26)24(30)31/h2-10,13-15H,11-12H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 525.05 g/mol, XLogP of 7.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 76683469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).