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

C21H20N2O4S — CID 11903009

IUPAC(1R,2S,3R,4S)-3-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)ccc1NC(=O)c1cccs1
InChIInChI=1S/C21H20N2O4S/c1-11-9-14(6-7-15(11)23-19(24)16-3-2-8-28-16)22-20(25)17-12-4-5-13(10-12)18(17)21(26)27/h2-9,12-13,17-18H,10H2,1H3,(H,22,25)(H,23,24)(H,26,27)/t12-,13+,17-,18+/m1/s1
InChIKeyCPYRTQYAAMGCGL-OBQMCUGOSA-N
MW396.47 g/mol
LogP3.77
Rot. Bonds5

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

(1R,2S,3R,4S)-3-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 11903009) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID11903009
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name(1R,2S,3R,4S)-3-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)ccc1NC(=O)c1cccs1
InChIInChI=1S/C21H20N2O4S/c1-11-9-14(6-7-15(11)23-19(24)16-3-2-8-28-16)22-20(25)17-12-4-5-13(10-12)18(17)21(26)27/h2-9,12-13,17-18H,10H2,1H3,(H,22,25)(H,23,24)(H,26,27)/t12-,13+,17-,18+/m1/s1
InChIKeyCPYRTQYAAMGCGL-OBQMCUGOSA-N
XLogP3.77
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98219368
(1R,2S,3R,4R)-3-[[4-chloro-3-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555858
(1R,2S,3R,4S)-3-[(4-benzamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11904433
(1R,2R,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124581110
(1R,2S,3R,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390351
N-[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide
CID 1313211
N-[4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide
CID 23350553
(1R,2R,3R,4R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124715297
(1R,2S,3S,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292039
(1R,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681328
(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-[[3-[(4-chlorobenzoyl)amino]-4-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98188982

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (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) is (1R,2S,3R,4S)-3-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1cc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)ccc1NC(=O)c1cccs1.
What is the InChIKey of (1R,2S,3R,4S)-3-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CPYRTQYAAMGCGL-OBQMCUGOSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-11-9-14(6-7-15(11)23-19(24)16-3-2-8-28-16)22-20(25)17-12-4-5-13(10-12)18(17)21(26)27/h2-9,12-13,17-18H,10H2,1H3,(H,22,25)(H,23,24)(H,26,27)/t12-,13+,17-,18+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of 3.77, 5 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-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 11903009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).