1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid

C29H26FNO5S2 — CID 76683474

IUPAC1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2sc(F)cc2NC(=O)OC(C)c2cscc2C)ccc1-c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C29H26FNO5S2/c1-16-14-37-15-22(16)17(2)36-28(34)31-23-13-25(30)38-26(23)19-6-9-21(24(12-19)35-3)18-4-7-20(8-5-18)29(10-11-29)27(32)33/h4-9,12-15,17H,10-11H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyYGWJTYWGSDMSPD-UHFFFAOYSA-N
MW551.66 g/mol
LogP8.03
Rot. Bonds8

About 1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 76683474) has the molecular formula C29H26FNO5S2 and a molecular weight of 551.66 g/mol. Its IUPAC name is 1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID76683474
Molecular FormulaC29H26FNO5S2
Molecular Weight551.66 g/mol
Exact Mass551.12
IUPAC Name1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2sc(F)cc2NC(=O)OC(C)c2cscc2C)ccc1-c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C29H26FNO5S2/c1-16-14-37-15-22(16)17(2)36-28(34)31-23-13-25(30)38-26(23)19-6-9-21(24(12-19)35-3)18-4-7-20(8-5-18)29(10-11-29)27(32)33/h4-9,12-15,17H,10-11H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyYGWJTYWGSDMSPD-UHFFFAOYSA-N
XLogP8.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 58.03
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-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid (CID 76683474) is 1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid is COc1cc(-c2sc(F)cc2NC(=O)OC(C)c2cscc2C)ccc1-c1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is YGWJTYWGSDMSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO5S2/c1-16-14-37-15-22(16)17(2)36-28(34)31-23-13-25(30)38-26(23)19-6-9-21(24(12-19)35-3)18-4-7-20(8-5-18)29(10-11-29)27(32)33/h4-9,12-15,17H,10-11H2,1-3H3,(H,31,34)(H,32,33).
What are the key properties of 1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 551.66 g/mol, XLogP of 8.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 76683474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).