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

C30H26ClNO5S — CID 76683482

IUPAC1-[4-[4-[5-chloro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2sc(Cl)cc2NC(=O)O[C@H](C)c2ccccc2)ccc1-c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C30H26ClNO5S/c1-18(19-6-4-3-5-7-19)37-29(35)32-24-17-26(31)38-27(24)21-10-13-23(25(16-21)36-2)20-8-11-22(12-9-20)30(14-15-30)28(33)34/h3-13,16-18H,14-15H2,1-2H3,(H,32,35)(H,33,34)/t18-/m1/s1
InChIKeyLYIMNTCVYUXJEZ-GOSISDBHSA-N
MW548.06 g/mol
LogP8.17
Rot. Bonds8

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

1-[4-[4-[5-chloro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 76683482) has the molecular formula C30H26ClNO5S and a molecular weight of 548.06 g/mol. Its IUPAC name is 1-[4-[4-[5-chloro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-chloro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID76683482
Molecular FormulaC30H26ClNO5S
Molecular Weight548.06 g/mol
Exact Mass547.12
IUPAC Name1-[4-[4-[5-chloro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2sc(Cl)cc2NC(=O)O[C@H](C)c2ccccc2)ccc1-c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C30H26ClNO5S/c1-18(19-6-4-3-5-7-19)37-29(35)32-24-17-26(31)38-27(24)21-10-13-23(25(16-21)36-2)20-8-11-22(12-9-20)30(14-15-30)28(33)34/h3-13,16-18H,14-15H2,1-2H3,(H,32,35)(H,33,34)/t18-/m1/s1
InChIKeyLYIMNTCVYUXJEZ-GOSISDBHSA-N
XLogP8.17
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.06
LogP ≤ 58.17
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-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-chloro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid (CID 76683482) is 1-[4-[4-[5-chloro-3-[[(1R)-1-phenylethoxy]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-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-chloro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid is COc1cc(-c2sc(Cl)cc2NC(=O)O[C@H](C)c2ccccc2)ccc1-c1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-[4-[5-chloro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is LYIMNTCVYUXJEZ-GOSISDBHSA-N. The full InChI is InChI=1S/C30H26ClNO5S/c1-18(19-6-4-3-5-7-19)37-29(35)32-24-17-26(31)38-27(24)21-10-13-23(25(16-21)36-2)20-8-11-22(12-9-20)30(14-15-30)28(33)34/h3-13,16-18H,14-15H2,1-2H3,(H,32,35)(H,33,34)/t18-/m1/s1.
What are the key properties of 1-[4-[4-[5-chloro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-chloro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 548.06 g/mol, XLogP of 8.17, 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-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 76683482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).