(1S,2S,3R,4S)-3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C15H18N2O4S — CID 98290446

IUPAC(1S,2S,3R,4S)-3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(C(=O)NNC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cs1
InChIInChI=1S/C15H18N2O4S/c1-7-4-10(6-22-7)13(18)16-17-14(19)11-8-2-3-9(5-8)12(11)15(20)21/h4,6,8-9,11-12H,2-3,5H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t8-,9-,11+,12-/m0/s1
InChIKeyUZAIYRMWCWBWDI-XPXLGCRWSA-N
MW322.39 g/mol
LogP1.56
Rot. Bonds3

About (1S,2S,3R,4S)-3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3R,4S)-3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98290446) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98290446
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name(1S,2S,3R,4S)-3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(C(=O)NNC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cs1
InChIInChI=1S/C15H18N2O4S/c1-7-4-10(6-22-7)13(18)16-17-14(19)11-8-2-3-9(5-8)12(11)15(20)21/h4,6,8-9,11-12H,2-3,5H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t8-,9-,11+,12-/m0/s1
InChIKeyUZAIYRMWCWBWDI-XPXLGCRWSA-N
XLogP1.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-({2-[(4,5-Dimethyl-3-thienyl)carbonyl]hydrazino}carbonyl)-3,4-dimethyl-3-cyclohexene-1-carboxylic acid
CID 4073136
2-({2-[(3-Methyl-2-thienyl)carbonyl]hydrazino}carbonyl)cyclohexanecarboxylic acid
CID 4245896
6-({2-[(3-Methyl-2-thienyl)carbonyl]hydrazino}carbonyl)-3-cyclohexene-1-carboxylic acid
CID 4409196
3-({2-[(3-Methyl-2-thienyl)carbonyl]hydrazino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 5172674
2-{[2-(2-Thienylcarbonyl)hydrazino]carbonyl}cyclohexanecarboxylic acid
CID 9549676
[2-Oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4881117
6-{[2-(1-Benzothiophen-3-ylcarbonyl)hydrazinyl]carbonyl}-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 3253712
3-{N-[(4,5-dimethyl-3-thienyl)carbonylamino]carbamoyl}bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 4509725
6-({2-[(5-Ethylthiophen-3-yl)carbonyl]hydrazinyl}carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 4604613
3-[2,6-Dimethyl-4-[[[5-methyl-4-(2-methylpropyl)thiophene-2-carbonyl]amino]carbamoyl]phenyl]propanoic acid
CID 67351529
(1R,2S)-2-{[2-(thiophen-2-ylcarbonyl)hydrazinyl]carbonyl}cyclohexanecarboxylic acid
CID 833312
(1R,6S)-6-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 842212

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S)-3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 98290446) is (1S,2S,3R,4S)-3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S)-3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S)-3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cc(C(=O)NNC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cs1.
What is the InChIKey of (1S,2S,3R,4S)-3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is UZAIYRMWCWBWDI-XPXLGCRWSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-7-4-10(6-22-7)13(18)16-17-14(19)11-8-2-3-9(5-8)12(11)15(20)21/h4,6,8-9,11-12H,2-3,5H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t8-,9-,11+,12-/m0/s1.
What are the key properties of (1S,2S,3R,4S)-3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4S)-3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 322.39 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98290446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).