3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C23H23Cl2NO5S — CID 2887251

IUPAC3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)OC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)C1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C23H23Cl2NO5S/c1-10(2)31-23(30)19-15(14-6-5-13(24)8-16(14)25)9-32-21(19)26-20(27)17-11-3-4-12(7-11)18(17)22(28)29/h5-6,8-12,17-18H,3-4,7H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyDVEXRUJJXLNOLZ-UHFFFAOYSA-N
MW496.41 g/mol
LogP5.97
Rot. Bonds6

About 3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 2887251) has the molecular formula C23H23Cl2NO5S and a molecular weight of 496.41 g/mol. Its IUPAC name is 3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID2887251
Molecular FormulaC23H23Cl2NO5S
Molecular Weight496.41 g/mol
Exact Mass495.07
IUPAC Name3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)OC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)C1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C23H23Cl2NO5S/c1-10(2)31-23(30)19-15(14-6-5-13(24)8-16(14)25)9-32-21(19)26-20(27)17-11-3-4-12(7-11)18(17)22(28)29/h5-6,8-12,17-18H,3-4,7H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyDVEXRUJJXLNOLZ-UHFFFAOYSA-N
XLogP5.97
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.41
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98129267
3-[[4-(4-bromophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4079929
4-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobut-2-enoate
CID 4748721
(1R,2R,3S,4S)-3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 26779366
(1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 28963679
(1R,2S,3S,4S)-3-[[4-(3-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51706127
(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124723740
(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,2R,3R,4R)-3-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124791118
(1S,2R,3R,4S)-3-[(4-chloro-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124723119
cis-(1R,2S)-2-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1014544
methyl 2-[(5-bromothiophene-2-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylate
CID 2167835

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 2887251) is 3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)OC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)C1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DVEXRUJJXLNOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO5S/c1-10(2)31-23(30)19-15(14-6-5-13(24)8-16(14)25)9-32-21(19)26-20(27)17-11-3-4-12(7-11)18(17)22(28)29/h5-6,8-12,17-18H,3-4,7H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 496.41 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 2887251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).