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

C26H25N5OS — CID 18451141

IUPAC1-[4-[4-amino-7-(3-amino-3-methylbut-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CC(C)(C)N)cnc(N)c34)cc2)c1
InChIInChI=1S/C26H25N5OS/c1-16-5-4-6-20(13-16)31-25(32)30-19-9-7-17(8-10-19)21-15-33-23-18(11-12-26(2,3)28)14-29-24(27)22(21)23/h4-10,13-15H,28H2,1-3H3,(H2,27,29)(H2,30,31,32)
InChIKeyGSXRCPJTNIGKSZ-UHFFFAOYSA-N
MW455.59 g/mol
LogP5.59
Rot. Bonds3

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

1-[4-[4-amino-7-(3-amino-3-methylbut-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 18451141) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(3-amino-3-methylbut-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(3-amino-3-methylbut-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
PubChem CID18451141
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name1-[4-[4-amino-7-(3-amino-3-methylbut-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CC(C)(C)N)cnc(N)c34)cc2)c1
InChIInChI=1S/C26H25N5OS/c1-16-5-4-6-20(13-16)31-25(32)30-19-9-7-17(8-10-19)21-15-33-23-18(11-12-26(2,3)28)14-29-24(27)22(21)23/h4-10,13-15H,28H2,1-3H3,(H2,27,29)(H2,30,31,32)
InChIKeyGSXRCPJTNIGKSZ-UHFFFAOYSA-N
XLogP5.59
TPSA106.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.59
LogP ≤ 55.59
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-amino-3-methylbut-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-7-(3-amino-3-methylbut-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (CID 18451141) is 1-[4-[4-amino-7-(3-amino-3-methylbut-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-amino-3-methylbut-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-7-(3-amino-3-methylbut-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CC(C)(C)N)cnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-[4-amino-7-(3-amino-3-methylbut-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is GSXRCPJTNIGKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-16-5-4-6-20(13-16)31-25(32)30-19-9-7-17(8-10-19)21-15-33-23-18(11-12-26(2,3)28)14-29-24(27)22(21)23/h4-10,13-15H,28H2,1-3H3,(H2,27,29)(H2,30,31,32).
What are the key properties of 1-[4-[4-amino-7-(3-amino-3-methylbut-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
1-[4-[4-amino-7-(3-amino-3-methylbut-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 455.59 g/mol, XLogP of 5.59, 3 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-amino-3-methylbut-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 18451141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).