1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-thiophen-3-ylurea

C25H20N4O2S — CID 23646872

IUPAC1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-thiophen-3-ylurea
SMILESO=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)Nc1ccsc1
InChIInChI=1S/C25H20N4O2S/c30-24-20(5-2-6-21(24)23-12-18-14-26-9-7-22(18)29-23)17-4-1-3-16(11-17)13-27-25(31)28-19-8-10-32-15-19/h1-12,14-15,29-30H,13H2,(H2,27,28,31)
InChIKeyDPMBWQXHBJWXTK-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.99
Rot. Bonds5

About 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-thiophen-3-ylurea

1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-thiophen-3-ylurea (PubChem CID 23646872) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-thiophen-3-ylurea
PubChem CID23646872
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-thiophen-3-ylurea
SMILESO=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)Nc1ccsc1
InChIInChI=1S/C25H20N4O2S/c30-24-20(5-2-6-21(24)23-12-18-14-26-9-7-22(18)29-23)17-4-1-3-16(11-17)13-27-25(31)28-19-8-10-32-15-19/h1-12,14-15,29-30H,13H2,(H2,27,28,31)
InChIKeyDPMBWQXHBJWXTK-UHFFFAOYSA-N
XLogP5.99
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-thiophen-3-ylurea with MolForge

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

Launch Full Analysis

Related Compounds

CID 15942655
CID 15942655
CID 15604798
CID 15604798
CID 23646853
CID 23646853
CID 23646854
CID 23646854
CID 23646855
CID 23646855
CID 23646856
CID 23646856
CID 23646857
CID 23646857
CID 23646858
CID 23646858
CID 23646859
CID 23646859
CID 23646860
CID 23646860
CID 23646861
CID 23646861
CID 23646862
CID 23646862

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-thiophen-3-ylurea?
The IUPAC name of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-thiophen-3-ylurea (CID 23646872) is 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-thiophen-3-ylurea is O=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)Nc1ccsc1.
What is the InChIKey of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-thiophen-3-ylurea?
The InChIKey is DPMBWQXHBJWXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c30-24-20(5-2-6-21(24)23-12-18-14-26-9-7-22(18)29-23)17-4-1-3-16(11-17)13-27-25(31)28-19-8-10-32-15-19/h1-12,14-15,29-30H,13H2,(H2,27,28,31).
What are the key properties of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-thiophen-3-ylurea?
1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-thiophen-3-ylurea has a molecular weight of 440.53 g/mol, XLogP of 5.99, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-thiophen-3-ylurea is sourced from PubChem (CID 23646872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).