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

C26H25N5OS — CID 18451176

IUPAC1-[4-[4-amino-7-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN(C)C)cnc(N)c34)cc2)c1
InChIInChI=1S/C26H25N5OS/c1-17-6-4-8-21(14-17)30-26(32)29-20-11-9-18(10-12-20)22-16-33-24-19(7-5-13-31(2)3)15-28-25(27)23(22)24/h4,6,8-12,14-16H,13H2,1-3H3,(H2,27,28)(H2,29,30,32)
InChIKeyNRGYZNJPCGRCLV-UHFFFAOYSA-N
MW455.59 g/mol
LogP5.41
Rot. Bonds4

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

1-[4-[4-amino-7-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 18451176) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
PubChem CID18451176
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name1-[4-[4-amino-7-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN(C)C)cnc(N)c34)cc2)c1
InChIInChI=1S/C26H25N5OS/c1-17-6-4-8-21(14-17)30-26(32)29-20-11-9-18(10-12-20)22-16-33-24-19(7-5-13-31(2)3)15-28-25(27)23(22)24/h4,6,8-12,14-16H,13H2,1-3H3,(H2,27,28)(H2,29,30,32)
InChIKeyNRGYZNJPCGRCLV-UHFFFAOYSA-N
XLogP5.41
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.59
LogP ≤ 55.41
H-Bond Donors ≤ 53
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-(dimethylamino)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-(dimethylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (CID 18451176) is 1-[4-[4-amino-7-[3-(dimethylamino)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-(dimethylamino)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-(dimethylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN(C)C)cnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-[4-amino-7-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is NRGYZNJPCGRCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-17-6-4-8-21(14-17)30-26(32)29-20-11-9-18(10-12-20)22-16-33-24-19(7-5-13-31(2)3)15-28-25(27)23(22)24/h4,6,8-12,14-16H,13H2,1-3H3,(H2,27,28)(H2,29,30,32).
What are the key properties of 1-[4-[4-amino-7-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
1-[4-[4-amino-7-[3-(dimethylamino)prop-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 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 18451176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).