(1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C23H24ClNO5S — CID 124580952

IUPAC(1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClNO5S/c1-3-30-23(29)19-16(12-6-8-15(24)9-7-12)11(2)31-21(19)25-20(26)17-13-4-5-14(10-13)18(17)22(27)28/h6-9,13-14,17-18H,3-5,10H2,1-2H3,(H,25,26)(H,27,28)/t13-,14-,17+,18+/m0/s1
InChIKeyWREFFVGYBCSQGV-LBTBCDHLSA-N
MW461.97 g/mol
LogP5.24
Rot. Bonds6

About (1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124580952) has the molecular formula C23H24ClNO5S and a molecular weight of 461.97 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124580952
Molecular FormulaC23H24ClNO5S
Molecular Weight461.97 g/mol
Exact Mass461.11
IUPAC Name(1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClNO5S/c1-3-30-23(29)19-16(12-6-8-15(24)9-7-12)11(2)31-21(19)25-20(26)17-13-4-5-14(10-13)18(17)22(27)28/h6-9,13-14,17-18H,3-5,10H2,1-2H3,(H,25,26)(H,27,28)/t13-,14-,17+,18+/m0/s1
InChIKeyWREFFVGYBCSQGV-LBTBCDHLSA-N
XLogP5.24
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze (1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4657018
3-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 4605238
(1R,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98299701
(1R,2R,3S,4R)-3-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124721114
(1S,2S,3R,4R)-3-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27527140
(2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27521789
(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
(1S,2R,3S,4S)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124580865
(1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51019270
(1R,2S,3S,4R)-3-[[3-methoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98307730
(1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98233160
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 124580952) is (1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(Cl)cc1.
What is the InChIKey of (1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is WREFFVGYBCSQGV-LBTBCDHLSA-N. The full InChI is InChI=1S/C23H24ClNO5S/c1-3-30-23(29)19-16(12-6-8-15(24)9-7-12)11(2)31-21(19)25-20(26)17-13-4-5-14(10-13)18(17)22(27)28/h6-9,13-14,17-18H,3-5,10H2,1-2H3,(H,25,26)(H,27,28)/t13-,14-,17+,18+/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 461.97 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124580952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).