(1R,2S,3R,4R)-3-[[4-chloro-3-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H16ClN2O4S- — CID 18555858

IUPAC(1R,2S,3R,4R)-3-[[4-chloro-3-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Nc1cc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@H]2C3)ccc1Cl)c1cccs1
InChIInChI=1S/C20H17ClN2O4S/c21-13-6-5-12(9-14(13)23-18(24)15-2-1-7-28-15)22-19(25)16-10-3-4-11(8-10)17(16)20(26)27/h1-7,9-11,16-17H,8H2,(H,22,25)(H,23,24)(H,26,27)/p-1/t10-,11-,16+,17-/m0/s1
InChIKeyDMZKZVOMYNYIME-ZAGRPGIDSA-M
MW415.88 g/mol
LogP2.78
Rot. Bonds5

About (1R,2S,3R,4R)-3-[[4-chloro-3-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1R,2S,3R,4R)-3-[[4-chloro-3-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18555858) has the molecular formula C20H16ClN2O4S- and a molecular weight of 415.88 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[[4-chloro-3-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[[4-chloro-3-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18555858
Molecular FormulaC20H16ClN2O4S-
Molecular Weight415.88 g/mol
Exact Mass415.05
IUPAC Name(1R,2S,3R,4R)-3-[[4-chloro-3-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Nc1cc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@H]2C3)ccc1Cl)c1cccs1
InChIInChI=1S/C20H17ClN2O4S/c21-13-6-5-12(9-14(13)23-18(24)15-2-1-7-28-15)22-19(25)16-10-3-4-11(8-10)17(16)20(26)27/h1-7,9-11,16-17H,8H2,(H,22,25)(H,23,24)(H,26,27)/p-1/t10-,11-,16+,17-/m0/s1
InChIKeyDMZKZVOMYNYIME-ZAGRPGIDSA-M
XLogP2.78
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,4R)-3-[(3,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50937804
(1R,2S,3R,4S)-3-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11903009
(1R,2S,3R,4S)-3-[(2,5-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11871732
(1R,2S,3R,4R)-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23308787
(1R,2S,3S,4S)-3-[(3,4-dibromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11879889
N-[5-(3-aminopropanoylamino)-2-chlorophenyl]thiophene-2-carboxamide
CID 82034454
(1R,2S,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11871192
(1R,2S,3R,4S)-3-[(4-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11906785
(1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6589422
(1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7034679
(1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2166723
N-[2-chloro-5-(pyridin-4-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27700085

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[[4-chloro-3-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2S,3R,4R)-3-[[4-chloro-3-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18555858) is (1R,2S,3R,4R)-3-[[4-chloro-3-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3R,4R)-3-[[4-chloro-3-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3R,4R)-3-[[4-chloro-3-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(Nc1cc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@H]2C3)ccc1Cl)c1cccs1.
What is the InChIKey of (1R,2S,3R,4R)-3-[[4-chloro-3-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DMZKZVOMYNYIME-ZAGRPGIDSA-M. The full InChI is InChI=1S/C20H17ClN2O4S/c21-13-6-5-12(9-14(13)23-18(24)15-2-1-7-28-15)22-19(25)16-10-3-4-11(8-10)17(16)20(26)27/h1-7,9-11,16-17H,8H2,(H,22,25)(H,23,24)(H,26,27)/p-1/t10-,11-,16+,17-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[[4-chloro-3-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3R,4R)-3-[[4-chloro-3-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 415.88 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[[4-chloro-3-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18555858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).