(1R,2R,3S,4R)-3-[(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C23H22N2O4S — CID 124716477

IUPAC(1R,2R,3S,4R)-3-[(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESNC(=O)c1c(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2CC3)sc2c1CCc1ccccc1-2
InChIInChI=1S/C23H22N2O4S/c24-20(26)18-15-10-9-11-3-1-2-4-14(11)19(15)30-22(18)25-21(27)16-12-5-7-13(8-6-12)17(16)23(28)29/h1-5,7,12-13,16-17H,6,8-10H2,(H2,24,26)(H,25,27)(H,28,29)/t12-,13-,16-,17+/m0/s1
InChIKeySEYHZYZQXTWQKY-MGBSGCIJSA-N
MW422.51 g/mol
LogP3.46
Rot. Bonds4

About (1R,2R,3S,4R)-3-[(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2R,3S,4R)-3-[(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 124716477) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID124716477
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name(1R,2R,3S,4R)-3-[(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESNC(=O)c1c(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2CC3)sc2c1CCc1ccccc1-2
InChIInChI=1S/C23H22N2O4S/c24-20(26)18-15-10-9-11-3-1-2-4-14(11)19(15)30-22(18)25-21(27)16-12-5-7-13(8-6-12)17(16)23(28)29/h1-5,7,12-13,16-17H,6,8-10H2,(H2,24,26)(H,25,27)(H,28,29)/t12-,13-,16-,17+/m0/s1
InChIKeySEYHZYZQXTWQKY-MGBSGCIJSA-N
XLogP3.46
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,3S,4R)-3-[(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid with MolForge

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Related Compounds

(1R,2S,3R,4S)-3-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51706241
(1R,2S,3R,4R)-3-[[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98299997
ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23973069
6-bromo-2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide
CID 10474054
(1R,2R,3R,4R)-3-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124722217
(1R,2R,3S,4R)-3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124714125
(1R,2S,3R,4S)-3-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100695830
(1R,2S,3R,4R)-3-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98289962
(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
(1R,2S,3R,4R)-3-(phenylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98524708
2-(carbamoylamino)-6-methyl-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide
CID 10017745
2-(carbamoylamino)-9-chloro-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide
CID 10336215

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 124716477) is (1R,2R,3S,4R)-3-[(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is NC(=O)c1c(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2CC3)sc2c1CCc1ccccc1-2.
What is the InChIKey of (1R,2R,3S,4R)-3-[(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is SEYHZYZQXTWQKY-MGBSGCIJSA-N. The full InChI is InChI=1S/C23H22N2O4S/c24-20(26)18-15-10-9-11-3-1-2-4-14(11)19(15)30-22(18)25-21(27)16-12-5-7-13(8-6-12)17(16)23(28)29/h1-5,7,12-13,16-17H,6,8-10H2,(H2,24,26)(H,25,27)(H,28,29)/t12-,13-,16-,17+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 422.51 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 124716477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).