1-[3-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid

C27H21ClFNO4S2 — CID 175015142

IUPAC1-[3-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1cc(F)sc1-c1cc(C2(C(=O)O)CC2)ccc1-c1ccccc1)c1cscc1Cl
InChIInChI=1S/C27H21ClFNO4S2/c1-15(20-13-35-14-21(20)28)34-26(33)30-22-12-23(29)36-24(22)19-11-17(27(9-10-27)25(31)32)7-8-18(19)16-5-3-2-4-6-16/h2-8,11-15H,9-10H2,1H3,(H,30,33)(H,31,32)
InChIKeyWTSSWXAKWNXQGT-UHFFFAOYSA-N
MW542.05 g/mol
LogP8.36
Rot. Bonds7

About 1-[3-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid

1-[3-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid (PubChem CID 175015142) has the molecular formula C27H21ClFNO4S2 and a molecular weight of 542.05 g/mol. Its IUPAC name is 1-[3-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid
PubChem CID175015142
Molecular FormulaC27H21ClFNO4S2
Molecular Weight542.05 g/mol
Exact Mass541.06
IUPAC Name1-[3-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1cc(F)sc1-c1cc(C2(C(=O)O)CC2)ccc1-c1ccccc1)c1cscc1Cl
InChIInChI=1S/C27H21ClFNO4S2/c1-15(20-13-35-14-21(20)28)34-26(33)30-22-12-23(29)36-24(22)19-11-17(27(9-10-27)25(31)32)7-8-18(19)16-5-3-2-4-6-16/h2-8,11-15H,9-10H2,1H3,(H,30,33)(H,31,32)
InChIKeyWTSSWXAKWNXQGT-UHFFFAOYSA-N
XLogP8.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.05
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid (CID 175015142) is 1-[3-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1cc(F)sc1-c1cc(C2(C(=O)O)CC2)ccc1-c1ccccc1)c1cscc1Cl.
What is the InChIKey of 1-[3-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is WTSSWXAKWNXQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFNO4S2/c1-15(20-13-35-14-21(20)28)34-26(33)30-22-12-23(29)36-24(22)19-11-17(27(9-10-27)25(31)32)7-8-18(19)16-5-3-2-4-6-16/h2-8,11-15H,9-10H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 1-[3-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid?
1-[3-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 542.05 g/mol, XLogP of 8.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 175015142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).