1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-cyanophenyl)urea

C21H15N5OS — CID 18451370

IUPAC1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIInChI=1S/C21H15N5OS/c22-11-13-2-1-3-16(10-13)26-21(27)25-15-6-4-14(5-7-15)17-12-28-18-8-9-24-20(23)19(17)18/h1-10,12H,(H2,23,24)(H2,25,26,27)
InChIKeyCBLOBUUEPPNIMB-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.06
Rot. Bonds3

About 1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-cyanophenyl)urea

1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-cyanophenyl)urea (PubChem CID 18451370) has the molecular formula C21H15N5OS and a molecular weight of 385.45 g/mol. Its IUPAC name is 1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-cyanophenyl)urea
PubChem CID18451370
Molecular FormulaC21H15N5OS
Molecular Weight385.45 g/mol
Exact Mass385.10
IUPAC Name1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIInChI=1S/C21H15N5OS/c22-11-13-2-1-3-16(10-13)26-21(27)25-15-6-4-14(5-7-15)17-12-28-18-8-9-24-20(23)19(17)18/h1-10,12H,(H2,23,24)(H2,25,26,27)
InChIKeyCBLOBUUEPPNIMB-UHFFFAOYSA-N
XLogP5.06
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-cyanophenyl)urea?
The IUPAC name of 1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-cyanophenyl)urea (CID 18451370) is 1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-cyanophenyl)urea is N#Cc1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-cyanophenyl)urea?
The InChIKey is CBLOBUUEPPNIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5OS/c22-11-13-2-1-3-16(10-13)26-21(27)25-15-6-4-14(5-7-15)17-12-28-18-8-9-24-20(23)19(17)18/h1-10,12H,(H2,23,24)(H2,25,26,27).
What are the key properties of 1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-cyanophenyl)urea?
1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-cyanophenyl)urea has a molecular weight of 385.45 g/mol, XLogP of 5.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-cyanophenyl)urea is sourced from PubChem (CID 18451370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).