(1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C23H23NO5S — CID 124713652

IUPAC(1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C23H23NO5S/c1-2-10-29-23(28)19-16(13-6-4-3-5-7-13)12-30-21(19)24-20(25)17-14-8-9-15(11-14)18(17)22(26)27/h3-9,12,14-15,17-18H,2,10-11H2,1H3,(H,24,25)(H,26,27)/t14-,15-,17+,18+/m0/s1
InChIKeyFYMQLSVHRSICAL-CWLKWCNXSA-N
MW425.51 g/mol
LogP4.44
Rot. Bonds7

About (1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124713652) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124713652
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Name(1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C23H23NO5S/c1-2-10-29-23(28)19-16(13-6-4-3-5-7-13)12-30-21(19)24-20(25)17-14-8-9-15(11-14)18(17)22(26)27/h3-9,12,14-15,17-18H,2,10-11H2,1H3,(H,24,25)(H,26,27)/t14-,15-,17+,18+/m0/s1
InChIKeyFYMQLSVHRSICAL-CWLKWCNXSA-N
XLogP4.44
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

3-[[4-(4-fluorophenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17378233
(1R,2S,3R,4S)-3-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51705997
(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
(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
(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,6R)-6-[[4-(4-methylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27526366
(1R,2S,3S,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579680
(1R,2S,3R,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579679
(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,2R,3R,4R)-3-[(5-ethyl-3-methoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124720694
(1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98129267
(1S,2S,3S,4S)-3-[[(6R)-6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23306728

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124713652) is (1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FYMQLSVHRSICAL-CWLKWCNXSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-2-10-29-23(28)19-16(13-6-4-3-5-7-13)12-30-21(19)24-20(25)17-14-8-9-15(11-14)18(17)22(26)27/h3-9,12,14-15,17-18H,2,10-11H2,1H3,(H,24,25)(H,26,27)/t14-,15-,17+,18+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 425.51 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124713652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).