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

C27H22N4OS — CID 18451306

IUPAC1-[4-(4-amino-7-phenylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5ccccc5)cnc(N)c34)cc2)c1
InChIInChI=1S/C27H22N4OS/c1-17-6-5-9-21(14-17)31-27(32)30-20-12-10-19(11-13-20)23-16-33-25-22(15-29-26(28)24(23)25)18-7-3-2-4-8-18/h2-16H,1H3,(H2,28,29)(H2,30,31,32)
InChIKeyMGVHMJGTUMNGFV-UHFFFAOYSA-N
MW450.57 g/mol
LogP7.16
Rot. Bonds4

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

1-[4-(4-amino-7-phenylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 18451306) has the molecular formula C27H22N4OS and a molecular weight of 450.57 g/mol. Its IUPAC name is 1-[4-(4-amino-7-phenylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-7-phenylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID18451306
Molecular FormulaC27H22N4OS
Molecular Weight450.57 g/mol
Exact Mass450.15
IUPAC Name1-[4-(4-amino-7-phenylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5ccccc5)cnc(N)c34)cc2)c1
InChIInChI=1S/C27H22N4OS/c1-17-6-5-9-21(14-17)31-27(32)30-20-12-10-19(11-13-20)23-16-33-25-22(15-29-26(28)24(23)25)18-7-3-2-4-8-18/h2-16H,1H3,(H2,28,29)(H2,30,31,32)
InChIKeyMGVHMJGTUMNGFV-UHFFFAOYSA-N
XLogP7.16
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-phenylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-(4-amino-7-phenylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea (CID 18451306) is 1-[4-(4-amino-7-phenylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-7-phenylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(4-amino-7-phenylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5ccccc5)cnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(4-amino-7-phenylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is MGVHMJGTUMNGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4OS/c1-17-6-5-9-21(14-17)31-27(32)30-20-12-10-19(11-13-20)23-16-33-25-22(15-29-26(28)24(23)25)18-7-3-2-4-8-18/h2-16H,1H3,(H2,28,29)(H2,30,31,32).
What are the key properties of 1-[4-(4-amino-7-phenylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea?
1-[4-(4-amino-7-phenylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 450.57 g/mol, XLogP of 7.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-7-phenylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 18451306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).