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

C28H27N5O2S — CID 18451208

IUPAC1-[4-[4-amino-7-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN5CCOCC5)cnc(N)c34)cc2)c1
InChIInChI=1S/C28H27N5O2S/c1-19-4-2-6-23(16-19)32-28(34)31-22-9-7-20(8-10-22)24-18-36-26-21(17-30-27(29)25(24)26)5-3-11-33-12-14-35-15-13-33/h2,4,6-10,16-18H,11-15H2,1H3,(H2,29,30)(H2,31,32,34)
InChIKeyHKZKELVPGXJIMW-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.18
Rot. Bonds4

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

1-[4-[4-amino-7-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 18451208) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
PubChem CID18451208
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC Name1-[4-[4-amino-7-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN5CCOCC5)cnc(N)c34)cc2)c1
InChIInChI=1S/C28H27N5O2S/c1-19-4-2-6-23(16-19)32-28(34)31-22-9-7-20(8-10-22)24-18-36-26-21(17-30-27(29)25(24)26)5-3-11-33-12-14-35-15-13-33/h2,4,6-10,16-18H,11-15H2,1H3,(H2,29,30)(H2,31,32,34)
InChIKeyHKZKELVPGXJIMW-UHFFFAOYSA-N
XLogP5.18
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-morpholin-4-ylprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-7-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (CID 18451208) is 1-[4-[4-amino-7-(3-morpholin-4-ylprop-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-morpholin-4-ylprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-7-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN5CCOCC5)cnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-[4-amino-7-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is HKZKELVPGXJIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-19-4-2-6-23(16-19)32-28(34)31-22-9-7-20(8-10-22)24-18-36-26-21(17-30-27(29)25(24)26)5-3-11-33-12-14-35-15-13-33/h2,4,6-10,16-18H,11-15H2,1H3,(H2,29,30)(H2,31,32,34).
What are the key properties of 1-[4-[4-amino-7-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
1-[4-[4-amino-7-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 497.62 g/mol, XLogP of 5.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 18451208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).