ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H25NO3S — CID 98288024

IUPACethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H]2C[C@@H]3CC[C@@H]2C3)sc2c1CCCC2
InChIInChI=1S/C19H25NO3S/c1-2-23-19(22)16-13-5-3-4-6-15(13)24-18(16)20-17(21)14-10-11-7-8-12(14)9-11/h11-12,14H,2-10H2,1H3,(H,20,21)/t11-,12-,14+/m1/s1
InChIKeyFSIXZPXLTWNCOO-BZPMIXESSA-N
MW347.48 g/mol
LogP4.18
Rot. Bonds4

About ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 98288024) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID98288024
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Nameethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H]2C[C@@H]3CC[C@@H]2C3)sc2c1CCCC2
InChIInChI=1S/C19H25NO3S/c1-2-23-19(22)16-13-5-3-4-6-15(13)24-18(16)20-17(21)14-10-11-7-8-12(14)9-11/h11-12,14H,2-10H2,1H3,(H,20,21)/t11-,12-,14+/m1/s1
InChIKeyFSIXZPXLTWNCOO-BZPMIXESSA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

propyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3665970
methyl 2-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 737655
ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 3481646
2-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270363
(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
trans-(1S,2S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7172696
diethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6974791
ethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19651514
propyl (6R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11895303
ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 2931549
6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 4748089
(1R,6S)-6-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40737804

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 98288024) is ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H]2C[C@@H]3CC[C@@H]2C3)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FSIXZPXLTWNCOO-BZPMIXESSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-2-23-19(22)16-13-5-3-4-6-15(13)24-18(16)20-17(21)14-10-11-7-8-12(14)9-11/h11-12,14H,2-10H2,1H3,(H,20,21)/t11-,12-,14+/m1/s1.
What are the key properties of ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 347.48 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 98288024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).