(1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid

C26H25Cl2NO5S — CID 175766138

IUPAC(1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1cc(Cl)sc1-c1ccc(OC2CCC[C@H](C(=O)O)C2)cc1)c1ccccc1Cl
InChIInChI=1S/C26H25Cl2NO5S/c1-15(20-7-2-3-8-21(20)27)33-26(32)29-22-14-23(28)35-24(22)16-9-11-18(12-10-16)34-19-6-4-5-17(13-19)25(30)31/h2-3,7-12,14-15,17,19H,4-6,13H2,1H3,(H,29,32)(H,30,31)/t15-,17+,19?/m1/s1
InChIKeyMHKFFASXKHCWQD-GIAWROPOSA-N
MW534.46 g/mol
LogP8.05
Rot. Bonds7

About (1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid

(1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 175766138) has the molecular formula C26H25Cl2NO5S and a molecular weight of 534.46 g/mol. Its IUPAC name is (1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID175766138
Molecular FormulaC26H25Cl2NO5S
Molecular Weight534.46 g/mol
Exact Mass533.08
IUPAC Name(1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1cc(Cl)sc1-c1ccc(OC2CCC[C@H](C(=O)O)C2)cc1)c1ccccc1Cl
InChIInChI=1S/C26H25Cl2NO5S/c1-15(20-7-2-3-8-21(20)27)33-26(32)29-22-14-23(28)35-24(22)16-9-11-18(12-10-16)34-19-6-4-5-17(13-19)25(30)31/h2-3,7-12,14-15,17,19H,4-6,13H2,1H3,(H,29,32)(H,30,31)/t15-,17+,19?/m1/s1
InChIKeyMHKFFASXKHCWQD-GIAWROPOSA-N
XLogP8.05
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate
CID 155017251
ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate
CID 135323480
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate
CID 118602820
1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118480375
[4-[2-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate
CID 175014806
trans-(1S,3S)-3-[4-[(E)-1-amino-2-[[[(1R)-1-(2-chlorophenyl)ethoxy]-hydroxymethyl]amino]-3-methylpent-1-enyl]phenoxy]cyclohexane-1-carboxylic acid
CID 164901436
[4-[2-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate
CID 175017219
ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118480354
1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175012169
1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 118480362
3-[4-[4-[[(1R)-1-cyclohexylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 175789661
1-[4-[2-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175013801

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid (CID 175766138) is (1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid is C[C@@H](OC(=O)Nc1cc(Cl)sc1-c1ccc(OC2CCC[C@H](C(=O)O)C2)cc1)c1ccccc1Cl.
What is the InChIKey of (1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is MHKFFASXKHCWQD-GIAWROPOSA-N. The full InChI is InChI=1S/C26H25Cl2NO5S/c1-15(20-7-2-3-8-21(20)27)33-26(32)29-22-14-23(28)35-24(22)16-9-11-18(12-10-16)34-19-6-4-5-17(13-19)25(30)31/h2-3,7-12,14-15,17,19H,4-6,13H2,1H3,(H,29,32)(H,30,31)/t15-,17+,19?/m1/s1.
What are the key properties of (1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid?
(1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 534.46 g/mol, XLogP of 8.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175766138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).