[4-(thiophene-2-carbonylamino)phenyl] (1R)-cyclohex-3-ene-1-carboxylate

C18H17NO3S — CID 31493553

IUPAC[4-(thiophene-2-carbonylamino)phenyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESO=C(Nc1ccc(OC(=O)[C@H]2CC=CCC2)cc1)c1cccs1
InChIInChI=1S/C18H17NO3S/c20-17(16-7-4-12-23-16)19-14-8-10-15(11-9-14)22-18(21)13-5-2-1-3-6-13/h1-2,4,7-13H,3,5-6H2,(H,19,20)/t13-/m0/s1
InChIKeyIMGGRVCPDKHYND-ZDUSSCGKSA-N
MW327.41 g/mol
LogP4.26
Rot. Bonds4

About [4-(thiophene-2-carbonylamino)phenyl] (1R)-cyclohex-3-ene-1-carboxylate

[4-(thiophene-2-carbonylamino)phenyl] (1R)-cyclohex-3-ene-1-carboxylate (PubChem CID 31493553) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] (1R)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] (1R)-cyclohex-3-ene-1-carboxylate
PubChem CID31493553
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESO=C(Nc1ccc(OC(=O)[C@H]2CC=CCC2)cc1)c1cccs1
InChIInChI=1S/C18H17NO3S/c20-17(16-7-4-12-23-16)19-14-8-10-15(11-9-14)22-18(21)13-5-2-1-3-6-13/h1-2,4,7-13H,3,5-6H2,(H,19,20)/t13-/m0/s1
InChIKeyIMGGRVCPDKHYND-ZDUSSCGKSA-N
XLogP4.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(thiophene-2-carbonylamino)phenyl] 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 55360204
N-[4-[(2-cyclopentyloxyacetyl)amino]phenyl]thiophene-2-carboxamide
CID 51102607
N-[4-(cyclohexylamino)phenyl]thiophene-2-carboxamide
CID 112980718
[4-(thiophene-2-carbonylamino)phenyl] pyridine-4-carboxylate
CID 34734309
N-[4-[4-(thiophene-2-carbonylamino)anilino]phenyl]thiophene-2-carboxamide
CID 67687159
[4-(thiophene-2-carbonylamino)phenyl] 2-phenylmethoxyacetate
CID 102603587
(4-benzamidophenyl) cyclopentanecarboxylate
CID 26191011
N-[4-[2,3,5,6-tetrafluoro-4-[4-(thiophene-2-carbonylamino)phenoxy]phenoxy]phenyl]thiophene-2-carboxamide
CID 2307498
[4-(thiophene-2-carbonylamino)phenyl] 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 56559909
[4-(thiophene-2-carbonylamino)phenyl] 2-amino-6-bromobenzoate
CID 166376273
N-(4-sulfanylphenyl)thiophene-2-carboxamide
CID 27126639
N-(4-pyrimidin-2-yloxyphenyl)thiophene-2-carboxamide
CID 51173208

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] (1R)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] (1R)-cyclohex-3-ene-1-carboxylate (CID 31493553) is [4-(thiophene-2-carbonylamino)phenyl] (1R)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] (1R)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] (1R)-cyclohex-3-ene-1-carboxylate is O=C(Nc1ccc(OC(=O)[C@H]2CC=CCC2)cc1)c1cccs1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] (1R)-cyclohex-3-ene-1-carboxylate?
The InChIKey is IMGGRVCPDKHYND-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17NO3S/c20-17(16-7-4-12-23-16)19-14-8-10-15(11-9-14)22-18(21)13-5-2-1-3-6-13/h1-2,4,7-13H,3,5-6H2,(H,19,20)/t13-/m0/s1.
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] (1R)-cyclohex-3-ene-1-carboxylate?
[4-(thiophene-2-carbonylamino)phenyl] (1R)-cyclohex-3-ene-1-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] (1R)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 31493553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).