(1S,6S)-6-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C23H31NO5S — CID 1012228

IUPAC(1S,6S)-6-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc2c1CC[C@@H](C(C)(C)C)C2
InChIInChI=1S/C23H31NO5S/c1-5-29-22(28)18-16-11-10-13(23(2,3)4)12-17(16)30-20(18)24-19(25)14-8-6-7-9-15(14)21(26)27/h6-7,13-15H,5,8-12H2,1-4H3,(H,24,25)(H,26,27)/t13-,14+,15+/m1/s1
InChIKeyFRXLAJHLCSTUGA-ILXRZTDVSA-N
MW433.57 g/mol
LogP4.68
Rot. Bonds5

About (1S,6S)-6-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 1012228) has the molecular formula C23H31NO5S and a molecular weight of 433.57 g/mol. Its IUPAC name is (1S,6S)-6-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID1012228
Molecular FormulaC23H31NO5S
Molecular Weight433.57 g/mol
Exact Mass433.19
IUPAC Name(1S,6S)-6-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc2c1CC[C@@H](C(C)(C)C)C2
InChIInChI=1S/C23H31NO5S/c1-5-29-22(28)18-16-11-10-13(23(2,3)4)12-17(16)30-20(18)24-19(25)14-8-6-7-9-15(14)21(26)27/h6-7,13-15H,5,8-12H2,1-4H3,(H,24,25)(H,26,27)/t13-,14+,15+/m1/s1
InChIKeyFRXLAJHLCSTUGA-ILXRZTDVSA-N
XLogP4.68
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[[3-[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897836
(1S,2R,3R,4S)-3-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724752
ethyl (6R)-6-tert-butyl-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 991296
ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4643298
6-[[6-tert-butyl-3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17377145
6-[[3-[2-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897935
(1R,6S)-6-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40737804
ethyl 6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3862680
ethyl 6-tert-butyl-2-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095099
ethyl (6S)-6-tert-butyl-2-[(4-ethoxy-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757843
ethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095165
ethyl 6-tert-butyl-2-[(2,2-diphenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862745

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 1012228) is (1S,6S)-6-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc2c1CC[C@@H](C(C)(C)C)C2.
What is the InChIKey of (1S,6S)-6-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FRXLAJHLCSTUGA-ILXRZTDVSA-N. The full InChI is InChI=1S/C23H31NO5S/c1-5-29-22(28)18-16-11-10-13(23(2,3)4)12-17(16)30-20(18)24-19(25)14-8-6-7-9-15(14)21(26)27/h6-7,13-15H,5,8-12H2,1-4H3,(H,24,25)(H,26,27)/t13-,14+,15+/m1/s1.
What are the key properties of (1S,6S)-6-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 433.57 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1012228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).