(1R,2S,3R,4S)-3-[[3-[(2S)-butan-2-yl]oxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C23H29NO5S — CID 100748938

IUPAC(1R,2S,3R,4S)-3-[[3-[(2S)-butan-2-yl]oxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCC[C@H](C)OC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2CC3)sc2c1CCCC2
InChIInChI=1S/C23H29NO5S/c1-3-12(2)29-23(28)19-15-6-4-5-7-16(15)30-21(19)24-20(25)17-13-8-10-14(11-9-13)18(17)22(26)27/h8,10,12-14,17-18H,3-7,9,11H2,1-2H3,(H,24,25)(H,26,27)/t12-,13+,14-,17+,18-/m0/s1
InChIKeyZRTARTCKEOUQGK-ASJPCPMZSA-N
MW431.55 g/mol
LogP4.43
Rot. Bonds6

About (1R,2S,3R,4S)-3-[[3-[(2S)-butan-2-yl]oxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2S,3R,4S)-3-[[3-[(2S)-butan-2-yl]oxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 100748938) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[3-[(2S)-butan-2-yl]oxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[[3-[(2S)-butan-2-yl]oxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID100748938
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name(1R,2S,3R,4S)-3-[[3-[(2S)-butan-2-yl]oxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCC[C@H](C)OC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2CC3)sc2c1CCCC2
InChIInChI=1S/C23H29NO5S/c1-3-12(2)29-23(28)19-15-6-4-5-7-16(15)30-21(19)24-20(25)17-13-8-10-14(11-9-13)18(17)22(26)27/h8,10,12-14,17-18H,3-7,9,11H2,1-2H3,(H,24,25)(H,26,27)/t12-,13+,14-,17+,18-/m0/s1
InChIKeyZRTARTCKEOUQGK-ASJPCPMZSA-N
XLogP4.43
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 54.43
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'}

Analyze (1R,2S,3R,4S)-3-[[3-[(2S)-butan-2-yl]oxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid with MolForge

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Related Compounds

(1R,2R,3S,4R)-3-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124719649
(1R,2S,3R,4S)-3-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51706305
(1R,2S,3S,4R)-3-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98300841
(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51706229
(1R,2S,3R,4R)-3-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98294156
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11905544
(1S,2R,3R,4S)-3-[(3-propoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6350988
(1R,2S,3R,4S)-3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11906855
(1R,2S,3R,4S)-3-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51706241
(1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98300349
(1R,2S,3S,4R)-3-[[(6S)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98300835
(1R,2S,3R,4R)-3-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98336848

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[3-[(2S)-butan-2-yl]oxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[[3-[(2S)-butan-2-yl]oxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 100748938) is (1R,2S,3R,4S)-3-[[3-[(2S)-butan-2-yl]oxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[[3-[(2S)-butan-2-yl]oxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[[3-[(2S)-butan-2-yl]oxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is CC[C@H](C)OC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2CC3)sc2c1CCCC2.
What is the InChIKey of (1R,2S,3R,4S)-3-[[3-[(2S)-butan-2-yl]oxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is ZRTARTCKEOUQGK-ASJPCPMZSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-3-12(2)29-23(28)19-15-6-4-5-7-16(15)30-21(19)24-20(25)17-13-8-10-14(11-9-13)18(17)22(26)27/h8,10,12-14,17-18H,3-7,9,11H2,1-2H3,(H,24,25)(H,26,27)/t12-,13+,14-,17+,18-/m0/s1.
What are the key properties of (1R,2S,3R,4S)-3-[[3-[(2S)-butan-2-yl]oxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-[[3-[(2S)-butan-2-yl]oxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 431.55 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[[3-[(2S)-butan-2-yl]oxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 100748938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).