1-[4-[4-amino-7-[3-(methylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea

C25H23N5OS — CID 11775063

IUPAC1-[4-[4-amino-7-[3-(methylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCNCC#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIInChI=1S/C25H23N5OS/c1-16-5-3-7-20(13-16)30-25(31)29-19-10-8-17(9-11-19)21-15-32-23-18(6-4-12-27-2)14-28-24(26)22(21)23/h3,5,7-11,13-15,27H,12H2,1-2H3,(H2,26,28)(H2,29,30,31)
InChIKeyNKEUPUJTVALZIK-UHFFFAOYSA-N
MW441.56 g/mol
LogP5.07
Rot. Bonds4

About 1-[4-[4-amino-7-[3-(methylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea

1-[4-[4-amino-7-[3-(methylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 11775063) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[3-(methylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-[3-(methylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
PubChem CID11775063
Molecular FormulaC25H23N5OS
Molecular Weight441.56 g/mol
Exact Mass441.16
IUPAC Name1-[4-[4-amino-7-[3-(methylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCNCC#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIInChI=1S/C25H23N5OS/c1-16-5-3-7-20(13-16)30-25(31)29-19-10-8-17(9-11-19)21-15-32-23-18(6-4-12-27-2)14-28-24(26)22(21)23/h3,5,7-11,13-15,27H,12H2,1-2H3,(H2,26,28)(H2,29,30,31)
InChIKeyNKEUPUJTVALZIK-UHFFFAOYSA-N
XLogP5.07
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-[3-(methylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-7-[3-(methylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (CID 11775063) is 1-[4-[4-amino-7-[3-(methylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-7-[3-(methylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-7-[3-(methylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is CNCC#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12.
What is the InChIKey of 1-[4-[4-amino-7-[3-(methylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is NKEUPUJTVALZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS/c1-16-5-3-7-20(13-16)30-25(31)29-19-10-8-17(9-11-19)21-15-32-23-18(6-4-12-27-2)14-28-24(26)22(21)23/h3,5,7-11,13-15,27H,12H2,1-2H3,(H2,26,28)(H2,29,30,31).
What are the key properties of 1-[4-[4-amino-7-[3-(methylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
1-[4-[4-amino-7-[3-(methylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 441.56 g/mol, XLogP of 5.07, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-[3-(methylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 11775063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).