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

C21H19NO3S — CID 98310934

IUPAC(1R,2S,3R,4R)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)Nc2ccccc2Sc2ccccc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C21H19NO3S/c23-20(18-13-10-11-14(12-13)19(18)21(24)25)22-16-8-4-5-9-17(16)26-15-6-2-1-3-7-15/h1-11,13-14,18-19H,12H2,(H,22,23)(H,24,25)/t13-,14-,18+,19-/m0/s1
InChIKeyHTZDTCDRIHBIKK-QAMTZSDWSA-N
MW365.45 g/mol
LogP4.30
Rot. Bonds5

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

(1R,2S,3R,4R)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98310934) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98310934
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name(1R,2S,3R,4R)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)Nc2ccccc2Sc2ccccc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C21H19NO3S/c23-20(18-13-10-11-14(12-13)19(18)21(24)25)22-16-8-4-5-9-17(16)26-15-6-2-1-3-7-15/h1-11,13-14,18-19H,12H2,(H,22,23)(H,24,25)/t13-,14-,18+,19-/m0/s1
InChIKeyHTZDTCDRIHBIKK-QAMTZSDWSA-N
XLogP4.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 100732356
(1S,2S,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98297529
(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6542598
(1R,2S,3R,4S)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863612
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769
(1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99782799
(1R,2R,3S,4R)-3-[(2-cyanophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681397
(1R,2S,3S,4R)-3-[(2-benzoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98276172
(1R,2S,3S,4S)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 727817
(1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51008155
1-phenyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide
CID 17152506
(1R,2S,3R,4R)-3-[[2-[(2R)-butan-2-yl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98140529

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98310934) is (1R,2S,3R,4R)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)Nc2ccccc2Sc2ccccc2)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3R,4R)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HTZDTCDRIHBIKK-QAMTZSDWSA-N. The full InChI is InChI=1S/C21H19NO3S/c23-20(18-13-10-11-14(12-13)19(18)21(24)25)22-16-8-4-5-9-17(16)26-15-6-2-1-3-7-15/h1-11,13-14,18-19H,12H2,(H,22,23)(H,24,25)/t13-,14-,18+,19-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 365.45 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98310934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).