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

C17H22N2O4S — CID 843162

IUPAC(1S,2S,3S,4R)-3-[[(5-propan-2-ylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)c1cc(C(=O)NNC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cs1
InChIInChI=1S/C17H22N2O4S/c1-8(2)12-6-11(7-24-12)15(20)18-19-16(21)13-9-3-4-10(5-9)14(13)17(22)23/h6-10,13-14H,3-5H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t9-,10+,13+,14+/m1/s1
InChIKeySISFLLOZVHOGGF-OAACRXHESA-N
MW350.44 g/mol
LogP2.38
Rot. Bonds4

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

(1S,2S,3S,4R)-3-[[(5-propan-2-ylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 843162) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[[(5-propan-2-ylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[[(5-propan-2-ylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID843162
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name(1S,2S,3S,4R)-3-[[(5-propan-2-ylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)c1cc(C(=O)NNC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cs1
InChIInChI=1S/C17H22N2O4S/c1-8(2)12-6-11(7-24-12)15(20)18-19-16(21)13-9-3-4-10(5-9)14(13)17(22)23/h6-10,13-14H,3-5H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t9-,10+,13+,14+/m1/s1
InChIKeySISFLLOZVHOGGF-OAACRXHESA-N
XLogP2.38
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[[(5-propan-2-ylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-[[(5-propan-2-ylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 843162) is (1S,2S,3S,4R)-3-[[(5-propan-2-ylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-[[(5-propan-2-ylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-[[(5-propan-2-ylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)c1cc(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,3S,4R)-3-[[(5-propan-2-ylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SISFLLOZVHOGGF-OAACRXHESA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-8(2)12-6-11(7-24-12)15(20)18-19-16(21)13-9-3-4-10(5-9)14(13)17(22)23/h6-10,13-14H,3-5H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t9-,10+,13+,14+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-3-[[(5-propan-2-ylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4R)-3-[[(5-propan-2-ylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 350.44 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[[(5-propan-2-ylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 843162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).