(1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C21H21NO6S — CID 100702878

IUPAC(1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@H]1O2
InChIInChI=1S/C21H21NO6S/c1-2-27-21(26)12-10-15(11-6-4-3-5-7-11)29-19(12)22-18(23)16-13-8-9-14(28-13)17(16)20(24)25/h3-7,10,13-14,16-17H,2,8-9H2,1H3,(H,22,23)(H,24,25)/t13-,14-,16+,17+/m1/s1
InChIKeyCULPHZBOVMVYRW-JHNDHUHGSA-N
MW415.47 g/mol
LogP3.41
Rot. Bonds6

About (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 100702878) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID100702878
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name(1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@H]1O2
InChIInChI=1S/C21H21NO6S/c1-2-27-21(26)12-10-15(11-6-4-3-5-7-11)29-19(12)22-18(23)16-13-8-9-14(28-13)17(16)20(24)25/h3-7,10,13-14,16-17H,2,8-9H2,1H3,(H,22,23)(H,24,25)/t13-,14-,16+,17+/m1/s1
InChIKeyCULPHZBOVMVYRW-JHNDHUHGSA-N
XLogP3.41
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98203693
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
ethyl 5-phenyl-2-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate
CID 78884328
ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5-phenylthiophene-3-carboxylate
CID 2276260
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1228644
ethyl 2-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1228643
ethyl 2-[di(butan-2-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19653523
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate
CID 55375119
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-phenylthiophene-3-carboxylate
CID 1042465

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 100702878) is (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CULPHZBOVMVYRW-JHNDHUHGSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-2-27-21(26)12-10-15(11-6-4-3-5-7-11)29-19(12)22-18(23)16-13-8-9-14(28-13)17(16)20(24)25/h3-7,10,13-14,16-17H,2,8-9H2,1H3,(H,22,23)(H,24,25)/t13-,14-,16+,17+/m1/s1.
What are the key properties of (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 415.47 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 100702878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).