1-[4-[4-[5-chloro-3-[[(1R)-1-(2,5-difluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid

C30H24ClF2NO5S — CID 76683483

IUPAC1-[4-[4-[5-chloro-3-[[(1R)-1-(2,5-difluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2sc(Cl)cc2NC(=O)O[C@H](C)c2cc(F)ccc2F)ccc1-c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C30H24ClF2NO5S/c1-16(22-14-20(32)8-10-23(22)33)39-29(37)34-24-15-26(31)40-27(24)18-5-9-21(25(13-18)38-2)17-3-6-19(7-4-17)30(11-12-30)28(35)36/h3-10,13-16H,11-12H2,1-2H3,(H,34,37)(H,35,36)/t16-/m1/s1
InChIKeyMZUQRPNKUOLTDS-MRXNPFEDSA-N
MW584.04 g/mol
LogP8.45
Rot. Bonds8

About 1-[4-[4-[5-chloro-3-[[(1R)-1-(2,5-difluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-chloro-3-[[(1R)-1-(2,5-difluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 76683483) has the molecular formula C30H24ClF2NO5S and a molecular weight of 584.04 g/mol. Its IUPAC name is 1-[4-[4-[5-chloro-3-[[(1R)-1-(2,5-difluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-chloro-3-[[(1R)-1-(2,5-difluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID76683483
Molecular FormulaC30H24ClF2NO5S
Molecular Weight584.04 g/mol
Exact Mass583.10
IUPAC Name1-[4-[4-[5-chloro-3-[[(1R)-1-(2,5-difluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2sc(Cl)cc2NC(=O)O[C@H](C)c2cc(F)ccc2F)ccc1-c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C30H24ClF2NO5S/c1-16(22-14-20(32)8-10-23(22)33)39-29(37)34-24-15-26(31)40-27(24)18-5-9-21(25(13-18)38-2)17-3-6-19(7-4-17)30(11-12-30)28(35)36/h3-10,13-16H,11-12H2,1-2H3,(H,34,37)(H,35,36)/t16-/m1/s1
InChIKeyMZUQRPNKUOLTDS-MRXNPFEDSA-N
XLogP8.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.04
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-chloro-3-[[(1R)-1-(2,5-difluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-chloro-3-[[(1R)-1-(2,5-difluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid (CID 76683483) is 1-[4-[4-[5-chloro-3-[[(1R)-1-(2,5-difluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-chloro-3-[[(1R)-1-(2,5-difluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-chloro-3-[[(1R)-1-(2,5-difluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid is COc1cc(-c2sc(Cl)cc2NC(=O)O[C@H](C)c2cc(F)ccc2F)ccc1-c1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-[4-[5-chloro-3-[[(1R)-1-(2,5-difluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is MZUQRPNKUOLTDS-MRXNPFEDSA-N. The full InChI is InChI=1S/C30H24ClF2NO5S/c1-16(22-14-20(32)8-10-23(22)33)39-29(37)34-24-15-26(31)40-27(24)18-5-9-21(25(13-18)38-2)17-3-6-19(7-4-17)30(11-12-30)28(35)36/h3-10,13-16H,11-12H2,1-2H3,(H,34,37)(H,35,36)/t16-/m1/s1.
What are the key properties of 1-[4-[4-[5-chloro-3-[[(1R)-1-(2,5-difluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-chloro-3-[[(1R)-1-(2,5-difluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 584.04 g/mol, XLogP of 8.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-chloro-3-[[(1R)-1-(2,5-difluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 76683483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).