trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate

C20H19FNO5S- — CID 7122391

IUPACtrans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]
InChIInChI=1S/C20H20FNO5S/c1-27-20(26)16-15(11-6-8-12(21)9-7-11)10-28-18(16)22-17(23)13-4-2-3-5-14(13)19(24)25/h6-10,13-14H,2-5H2,1H3,(H,22,23)(H,24,25)/p-1/t13-,14-/m0/s1
InChIKeyLHGRBARTNZEDSG-KBPBESRZSA-M
MW404.44 g/mol
LogP2.84
Rot. Bonds5

About trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate

trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 7122391) has the molecular formula C20H19FNO5S- and a molecular weight of 404.44 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID7122391
Molecular FormulaC20H19FNO5S-
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Nametrans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]
InChIInChI=1S/C20H20FNO5S/c1-27-20(26)16-15(11-6-8-12(21)9-7-11)10-28-18(16)22-17(23)13-4-2-3-5-14(13)19(24)25/h6-10,13-14H,2-5H2,1H3,(H,22,23)(H,24,25)/p-1/t13-,14-/m0/s1
InChIKeyLHGRBARTNZEDSG-KBPBESRZSA-M
XLogP2.84
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7122389
cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058310
cis-(1S,2R)-2-[(3-methoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1013035
cis-(1R,2S)-2-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058259
cis-(1S,2R)-2-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058258
trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058279
methyl 4-(4-fluorophenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 5121938
methyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 17379663
cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1013046
methyl 4-(4-fluorophenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 3617960
methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 17285294
methyl 4-(4-fluorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
CID 4173417

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate (CID 7122391) is trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-].
What is the InChIKey of trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is LHGRBARTNZEDSG-KBPBESRZSA-M. The full InChI is InChI=1S/C20H20FNO5S/c1-27-20(26)16-15(11-6-8-12(21)9-7-11)10-28-18(16)22-17(23)13-4-2-3-5-14(13)19(24)25/h6-10,13-14H,2-5H2,1H3,(H,22,23)(H,24,25)/p-1/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate?
trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 7122391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).