3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid

C17H17N3O3S — CID 166284752

IUPAC3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid
SMILESO=C(O)c1sc(C(=O)NC2(c3ncccn3)CC2)c2c1CCCC2
InChIInChI=1S/C17H17N3O3S/c21-14(20-17(6-7-17)16-18-8-3-9-19-16)12-10-4-1-2-5-11(10)13(24-12)15(22)23/h3,8-9H,1-2,4-7H2,(H,20,21)(H,22,23)
InChIKeyVYFHJLDKPXQRAT-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.53
Rot. Bonds4

About 3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid

3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid (PubChem CID 166284752) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid.

Molecular Properties

Compound Name3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid
PubChem CID166284752
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid
SMILESO=C(O)c1sc(C(=O)NC2(c3ncccn3)CC2)c2c1CCCC2
InChIInChI=1S/C17H17N3O3S/c21-14(20-17(6-7-17)16-18-8-3-9-19-16)12-10-4-1-2-5-11(10)13(24-12)15(22)23/h3,8-9H,1-2,4-7H2,(H,20,21)(H,22,23)
InChIKeyVYFHJLDKPXQRAT-UHFFFAOYSA-N
XLogP2.53
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-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 3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid?
The IUPAC name of 3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid (CID 166284752) is 3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid.
What is the SMILES notation for 3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid?
The canonical SMILES for 3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid is O=C(O)c1sc(C(=O)NC2(c3ncccn3)CC2)c2c1CCCC2.
What is the InChIKey of 3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid?
The InChIKey is VYFHJLDKPXQRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-14(20-17(6-7-17)16-18-8-3-9-19-16)12-10-4-1-2-5-11(10)13(24-12)15(22)23/h3,8-9H,1-2,4-7H2,(H,20,21)(H,22,23).
What are the key properties of 3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid?
3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid has a molecular weight of 343.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid is sourced from PubChem (CID 166284752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).