(1R,2S,3R,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C24H27NO6S — CID 124579679

IUPAC(1R,2S,3R,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2
InChIInChI=1S/C24H27NO6S/c1-4-9-30-24(29)18-15(14-6-5-12(2)10-13(14)3)11-32-22(18)25-21(26)19-16-7-8-17(31-16)20(19)23(27)28/h5-6,10-11,16-17,19-20H,4,7-9H2,1-3H3,(H,25,26)(H,27,28)/t16-,17-,19+,20-/m1/s1
InChIKeyNJNHMQHWMOVCTF-IZBJGVDFSA-N
MW457.55 g/mol
LogP4.42
Rot. Bonds7

About (1R,2S,3R,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3R,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124579679) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124579679
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Name(1R,2S,3R,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2
InChIInChI=1S/C24H27NO6S/c1-4-9-30-24(29)18-15(14-6-5-12(2)10-13(14)3)11-32-22(18)25-21(26)19-16-7-8-17(31-16)20(19)23(27)28/h5-6,10-11,16-17,19-20H,4,7-9H2,1-3H3,(H,25,26)(H,27,28)/t16-,17-,19+,20-/m1/s1
InChIKeyNJNHMQHWMOVCTF-IZBJGVDFSA-N
XLogP4.42
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(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,2R,3R,4R)-3-[[4-(4-butylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100699051
trans-(1R,2R)-2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1008984
trans-(1S,2S)-2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1008985
(1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124713652
(1S,6R)-6-[[4-(4-methylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27526366
3-[[4-(4-fluorophenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17378233
(1R,2R,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99719397
ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569953
ethyl 4-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 19220251
ethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218314
ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220319

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (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) is (1R,2S,3R,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2S,3R,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is NJNHMQHWMOVCTF-IZBJGVDFSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-4-9-30-24(29)18-15(14-6-5-12(2)10-13(14)3)11-32-22(18)25-21(26)19-16-7-8-17(31-16)20(19)23(27)28/h5-6,10-11,16-17,19-20H,4,7-9H2,1-3H3,(H,25,26)(H,27,28)/t16-,17-,19+,20-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3R,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 457.55 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124579679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).