(1R,2R,3R,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C18H22N2O4S — CID 1227733

IUPAC(1R,2R,3R,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)NNC(=O)c1sccc1C
InChIInChI=1S/C18H22N2O4S/c1-8(2)12-10-4-5-11(12)14(18(23)24)13(10)16(21)19-20-17(22)15-9(3)6-7-25-15/h6-7,10-11,13-14H,4-5H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t10-,11+,13-,14-/m1/s1
InChIKeyFCUZTBBHXJMZQL-ZMJPVWNMSA-N
MW362.45 g/mol
LogP2.51
Rot. Bonds3

About (1R,2R,3R,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,3R,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 1227733) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID1227733
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(1R,2R,3R,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)NNC(=O)c1sccc1C
InChIInChI=1S/C18H22N2O4S/c1-8(2)12-10-4-5-11(12)14(18(23)24)13(10)16(21)19-20-17(22)15-9(3)6-7-25-15/h6-7,10-11,13-14H,4-5H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t10-,11+,13-,14-/m1/s1
InChIKeyFCUZTBBHXJMZQL-ZMJPVWNMSA-N
XLogP2.51
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 1227733) is (1R,2R,3R,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)NNC(=O)c1sccc1C.
What is the InChIKey of (1R,2R,3R,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FCUZTBBHXJMZQL-ZMJPVWNMSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-8(2)12-10-4-5-11(12)14(18(23)24)13(10)16(21)19-20-17(22)15-9(3)6-7-25-15/h6-7,10-11,13-14H,4-5H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t10-,11+,13-,14-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3R,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 362.45 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 1227733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).