cis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate

C17H22NO5S- — CID 7302818

IUPACcis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])sc(C)c1C
InChIInChI=1S/C17H23NO5S/c1-4-23-17(22)13-9(2)10(3)24-15(13)18-14(19)11-7-5-6-8-12(11)16(20)21/h11-12H,4-8H2,1-3H3,(H,18,19)(H,20,21)/p-1/t11-,12+/m1/s1
InChIKeyONEYDRJKMXVUPQ-NEPJUHHUSA-M
MW352.43 g/mol
LogP2.04
Rot. Bonds5

About cis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate

cis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 7302818) has the molecular formula C17H22NO5S- and a molecular weight of 352.43 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID7302818
Molecular FormulaC17H22NO5S-
Molecular Weight352.43 g/mol
Exact Mass352.12
IUPAC Namecis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])sc(C)c1C
InChIInChI=1S/C17H23NO5S/c1-4-23-17(22)13-9(2)10(3)24-15(13)18-14(19)11-7-5-6-8-12(11)16(20)21/h11-12H,4-8H2,1-3H3,(H,18,19)(H,20,21)/p-1/t11-,12+/m1/s1
InChIKeyONEYDRJKMXVUPQ-NEPJUHHUSA-M
XLogP2.04
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

trans-(1S,2S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7172696
trans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6949105
(1R,6R)-4-chloro-6-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6981106
ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 3481646
ethyl 2-[(2-cyclobutylacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 103714168
ethyl 4,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylate
CID 903505
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3631957
ethyl 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 107002319
6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4745905
cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6939063
cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058310
trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058279

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate (CID 7302818) is cis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])sc(C)c1C.
What is the InChIKey of cis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is ONEYDRJKMXVUPQ-NEPJUHHUSA-M. The full InChI is InChI=1S/C17H23NO5S/c1-4-23-17(22)13-9(2)10(3)24-15(13)18-14(19)11-7-5-6-8-12(11)16(20)21/h11-12H,4-8H2,1-3H3,(H,18,19)(H,20,21)/p-1/t11-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate?
cis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 7302818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).