(1R,2S,3R,4S)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C19H22N2O4S — CID 100688600

IUPAC(1R,2S,3R,4S)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@H]1CCc2c(C(=O)NNC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@@H]3C4)csc2C1
InChIInChI=1S/C19H22N2O4S/c1-9-2-5-12-13(8-26-14(12)6-9)17(22)20-21-18(23)15-10-3-4-11(7-10)16(15)19(24)25/h3-4,8-11,15-16H,2,5-7H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t9-,10-,11+,15-,16+/m1/s1
InChIKeyCJLURVPBDUPPMU-KUTPLIDGSA-N
MW374.46 g/mol
LogP2.16
Rot. Bonds3

About (1R,2S,3R,4S)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4S)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 100688600) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID100688600
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(1R,2S,3R,4S)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@H]1CCc2c(C(=O)NNC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@@H]3C4)csc2C1
InChIInChI=1S/C19H22N2O4S/c1-9-2-5-12-13(8-26-14(12)6-9)17(22)20-21-18(23)15-10-3-4-11(7-10)16(15)19(24)25/h3-4,8-11,15-16H,2,5-7H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t9-,10-,11+,15-,16+/m1/s1
InChIKeyCJLURVPBDUPPMU-KUTPLIDGSA-N
XLogP2.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4S)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-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

(1R,2S,3S,4R)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98290981
(1R,2R,3R,4R)-3-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124734968
3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56809694
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853
1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea
CID 17373397
(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,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-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98300412
(2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 61153367
N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 79194597
(1R,2S,3R,4R)-3-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152210
(1R,2R,3S,4R)-3-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717922

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 100688600) is (1R,2S,3R,4S)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@@H]1CCc2c(C(=O)NNC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@@H]3C4)csc2C1.
What is the InChIKey of (1R,2S,3R,4S)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CJLURVPBDUPPMU-KUTPLIDGSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-9-2-5-12-13(8-26-14(12)6-9)17(22)20-21-18(23)15-10-3-4-11(7-10)16(15)19(24)25/h3-4,8-11,15-16H,2,5-7H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t9-,10-,11+,15-,16+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 374.46 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 100688600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).