(1R,2S,3R,4R)-3-[[(6R)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C24H31NO5S — CID 124716863

IUPAC(1R,2S,3R,4R)-3-[[(6R)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@H]1CCc2c(sc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4CC[C@H]3C4=C(C)C)c2C(=O)OC)C1
InChIInChI=1S/C24H31NO5S/c1-5-12-6-7-13-16(10-12)31-22(20(13)24(29)30-4)25-21(26)18-14-8-9-15(17(14)11(2)3)19(18)23(27)28/h12,14-15,18-19H,5-10H2,1-4H3,(H,25,26)(H,27,28)/t12-,14+,15+,18-,19+/m1/s1
InChIKeyUUGNDKWKQVSABA-ZBERQUOHSA-N
MW445.58 g/mol
LogP4.68
Rot. Bonds5

About (1R,2S,3R,4R)-3-[[(6R)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3R,4R)-3-[[(6R)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124716863) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[[(6R)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[[(6R)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124716863
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name(1R,2S,3R,4R)-3-[[(6R)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@H]1CCc2c(sc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4CC[C@H]3C4=C(C)C)c2C(=O)OC)C1
InChIInChI=1S/C24H31NO5S/c1-5-12-6-7-13-16(10-12)31-22(20(13)24(29)30-4)25-21(26)18-14-8-9-15(17(14)11(2)3)19(18)23(27)28/h12,14-15,18-19H,5-10H2,1-4H3,(H,25,26)(H,27,28)/t12-,14+,15+,18-,19+/m1/s1
InChIKeyUUGNDKWKQVSABA-ZBERQUOHSA-N
XLogP4.68
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
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'}

Analyze (1R,2S,3R,4R)-3-[[(6R)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(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
methyl (6S)-6-ethyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538806
(1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 98233624
(1R,2S,3R,4R)-3-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 98338506
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 99642745
methyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5113019
methyl 6-ethyl-2-[[6-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-6-oxohexanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4059658
methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4229116
methyl 2-(cyclohexylcarbamoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4517664
methyl 6-ethyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3288039
methyl 2-(4-chlorobutanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4303845
(1R,2R,3R,4S)-3-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521673

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[[(6R)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[[(6R)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 124716863) is (1R,2S,3R,4R)-3-[[(6R)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[[(6R)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[[(6R)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4CC[C@H]3C4=C(C)C)c2C(=O)OC)C1.
What is the InChIKey of (1R,2S,3R,4R)-3-[[(6R)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is UUGNDKWKQVSABA-ZBERQUOHSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-5-12-6-7-13-16(10-12)31-22(20(13)24(29)30-4)25-21(26)18-14-8-9-15(17(14)11(2)3)19(18)23(27)28/h12,14-15,18-19H,5-10H2,1-4H3,(H,25,26)(H,27,28)/t12-,14+,15+,18-,19+/m1/s1.
What are the key properties of (1R,2S,3R,4R)-3-[[(6R)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3R,4R)-3-[[(6R)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 445.58 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 (1R,2S,3R,4R)-3-[[(6R)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124716863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).