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

C19H18N2O5S2 — CID 98336656

IUPAC(1R,2S,3S,4R)-3-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H18N2O5S2/c22-18(16-11-7-8-12(10-11)17(16)19(23)24)20-13-4-1-2-5-14(13)21-28(25,26)15-6-3-9-27-15/h1-9,11-12,16-17,21H,10H2,(H,20,22)(H,23,24)/t11-,12-,16-,17-/m0/s1
InChIKeyIHNXFEHXSLUZHY-SYWGBEHUSA-N
MW418.50 g/mol
LogP3.01
Rot. Bonds6

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

(1R,2S,3S,4R)-3-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98336656) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98336656
Molecular FormulaC19H18N2O5S2
Molecular Weight418.50 g/mol
Exact Mass418.07
IUPAC Name(1R,2S,3S,4R)-3-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H18N2O5S2/c22-18(16-11-7-8-12(10-11)17(16)19(23)24)20-13-4-1-2-5-14(13)21-28(25,26)15-6-3-9-27-15/h1-9,11-12,16-17,21H,10H2,(H,20,22)(H,23,24)/t11-,12-,16-,17-/m0/s1
InChIKeyIHNXFEHXSLUZHY-SYWGBEHUSA-N
XLogP3.01
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,6R)-6-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 25391540
(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6542598
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769
(1R,2S,3S,4R)-3-[(2-benzoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98276172
(1R,2S,3R,4R)-3-[[2-[(2R)-butan-2-yl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98140529
(1S,2S,3S,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18389245
(1S,2R,3S,4R)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6945334
(1S,4R)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 90472088
(1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51008155
3-[[(1S)-1-thiophen-2-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81392981
2-(thiophen-2-ylsulfonylamino)benzamide
CID 769135
(1R,2S,3R,4R)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98463451

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98336656) is (1R,2S,3S,4R)-3-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3S,4R)-3-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is IHNXFEHXSLUZHY-SYWGBEHUSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c22-18(16-11-7-8-12(10-11)17(16)19(23)24)20-13-4-1-2-5-14(13)21-28(25,26)15-6-3-9-27-15/h1-9,11-12,16-17,21H,10H2,(H,20,22)(H,23,24)/t11-,12-,16-,17-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 418.50 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98336656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).