(1R,2S,3S,4R)-3-[(2-methyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H16N2O3S — CID 98336522

IUPAC(1R,2S,3S,4R)-3-[(2-methyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(SC#N)ccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C17H16N2O3S/c1-9-6-12(23-8-18)4-5-13(9)19-16(20)14-10-2-3-11(7-10)15(14)17(21)22/h2-6,10-11,14-15H,7H2,1H3,(H,19,20)(H,21,22)/t10-,11-,14-,15-/m0/s1
InChIKeyDCJUMWRASSMCSD-GVARAGBVSA-N
MW328.39 g/mol
LogP3.03
Rot. Bonds4

About (1R,2S,3S,4R)-3-[(2-methyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-[(2-methyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98336522) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[(2-methyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[(2-methyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98336522
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name(1R,2S,3S,4R)-3-[(2-methyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(SC#N)ccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C17H16N2O3S/c1-9-6-12(23-8-18)4-5-13(9)19-16(20)14-10-2-3-11(7-10)15(14)17(21)22/h2-6,10-11,14-15H,7H2,1H3,(H,19,20)(H,21,22)/t10-,11-,14-,15-/m0/s1
InChIKeyDCJUMWRASSMCSD-GVARAGBVSA-N
XLogP3.03
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4R)-3-[(2-methyl-4-thiocyanatophenyl)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,2R,3S,4R)-3-[(2,6-dimethyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124794669
3-[(4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 42930476
(1R,2S,3R,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390351
(1R,2R,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124581110
3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6470679
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769
(1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98219368
(1R,2S,3S,4R)-3-[(5-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390508
(1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260466
(1R,2R,3R,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124806779
(1R,2R,3S,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124806782
(1R,2R,3S,4R)-3-[(2-cyanophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681397

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[(2-methyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[(2-methyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98336522) is (1R,2S,3S,4R)-3-[(2-methyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[(2-methyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[(2-methyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1cc(SC#N)ccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3S,4R)-3-[(2-methyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DCJUMWRASSMCSD-GVARAGBVSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-9-6-12(23-8-18)4-5-13(9)19-16(20)14-10-2-3-11(7-10)15(14)17(21)22/h2-6,10-11,14-15H,7H2,1H3,(H,19,20)(H,21,22)/t10-,11-,14-,15-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-[(2-methyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-[(2-methyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 328.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[(2-methyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98336522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).