1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethyl]-3-(4-fluorophenyl)urea

C22H25FN4OS — CID 20885637

IUPAC1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethyl]-3-(4-fluorophenyl)urea
SMILESCCN1CCc2c(sc(-n3cccc3)c2C(C)NC(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C22H25FN4OS/c1-3-26-13-10-18-19(14-26)29-21(27-11-4-5-12-27)20(18)15(2)24-22(28)25-17-8-6-16(23)7-9-17/h4-9,11-12,15H,3,10,13-14H2,1-2H3,(H2,24,25,28)
InChIKeyRVAHJUVPQBMZGX-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.94
Rot. Bonds5

About 1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethyl]-3-(4-fluorophenyl)urea

1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethyl]-3-(4-fluorophenyl)urea (PubChem CID 20885637) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethyl]-3-(4-fluorophenyl)urea
PubChem CID20885637
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Name1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethyl]-3-(4-fluorophenyl)urea
SMILESCCN1CCc2c(sc(-n3cccc3)c2C(C)NC(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C22H25FN4OS/c1-3-26-13-10-18-19(14-26)29-21(27-11-4-5-12-27)20(18)15(2)24-22(28)25-17-8-6-16(23)7-9-17/h4-9,11-12,15H,3,10,13-14H2,1-2H3,(H2,24,25,28)
InChIKeyRVAHJUVPQBMZGX-UHFFFAOYSA-N
XLogP4.94
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethyl]-3-(4-fluorophenyl)urea 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 1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethyl]-3-(4-fluorophenyl)urea (CID 20885637) is 1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethyl]-3-(4-fluorophenyl)urea is CCN1CCc2c(sc(-n3cccc3)c2C(C)NC(=O)Nc2ccc(F)cc2)C1.
What is the InChIKey of 1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethyl]-3-(4-fluorophenyl)urea?
The InChIKey is RVAHJUVPQBMZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-3-26-13-10-18-19(14-26)29-21(27-11-4-5-12-27)20(18)15(2)24-22(28)25-17-8-6-16(23)7-9-17/h4-9,11-12,15H,3,10,13-14H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethyl]-3-(4-fluorophenyl)urea?
1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethyl]-3-(4-fluorophenyl)urea has a molecular weight of 412.53 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 20885637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).