(1R,2S,3R,4R)-3-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

C20H25N2O4S- — CID 18555804

IUPAC(1R,2S,3R,4R)-3-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C(=O)[O-])c2C(N)=O)C1
InChIInChI=1S/C20H26N2O4S/c1-2-9-3-6-12-13(7-9)27-19(16(12)17(21)23)22-18(24)14-10-4-5-11(8-10)15(14)20(25)26/h9-11,14-15H,2-8H2,1H3,(H2,21,23)(H,22,24)(H,25,26)/p-1/t9-,10-,11-,14-,15+/m1/s1
InChIKeyJVAJUSPXMOZCSN-XBIAIPMCSA-M
MW389.50 g/mol
LogP1.71
Rot. Bonds5

About (1R,2S,3R,4R)-3-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

(1R,2S,3R,4R)-3-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18555804) has the molecular formula C20H25N2O4S- and a molecular weight of 389.50 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18555804
Molecular FormulaC20H25N2O4S-
Molecular Weight389.50 g/mol
Exact Mass389.15
IUPAC Name(1R,2S,3R,4R)-3-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C(=O)[O-])c2C(N)=O)C1
InChIInChI=1S/C20H26N2O4S/c1-2-9-3-6-12-13(7-9)27-19(16(12)17(21)23)22-18(24)14-10-4-5-11(8-10)15(14)20(25)26/h9-11,14-15H,2-8H2,1H3,(H2,21,23)(H,22,24)(H,25,26)/p-1/t9-,10-,11-,14-,15+/m1/s1
InChIKeyJVAJUSPXMOZCSN-XBIAIPMCSA-M
XLogP1.71
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

cis-(1S,2R)-2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 11895293
(6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40585115
(1R,2S,3S,4R)-3-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298677
(2R,3R)-3-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 124723384
(1R,2R,3R,4S)-3-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521673
(1S,6S)-6-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27522723
trans-(1S,2S)-2-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11895296
(6S)-2-benzamido-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903624
6-ethyl-2-[(2-phenylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5233752
2-[2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27518420
(3R)-5-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27519136
6-ethyl-2-(oxaloamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 58954553

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1R,2S,3R,4R)-3-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 18555804) is (1R,2S,3R,4R)-3-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1R,2S,3R,4R)-3-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1R,2S,3R,4R)-3-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C(=O)[O-])c2C(N)=O)C1.
What is the InChIKey of (1R,2S,3R,4R)-3-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JVAJUSPXMOZCSN-XBIAIPMCSA-M. The full InChI is InChI=1S/C20H26N2O4S/c1-2-9-3-6-12-13(7-9)27-19(16(12)17(21)23)22-18(24)14-10-4-5-11(8-10)15(14)20(25)26/h9-11,14-15H,2-8H2,1H3,(H2,21,23)(H,22,24)(H,25,26)/p-1/t9-,10-,11-,14-,15+/m1/s1.
What are the key properties of (1R,2S,3R,4R)-3-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
(1R,2S,3R,4R)-3-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18555804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).