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

C25H21N5OS — CID 70693989

IUPAC1-[4-[4-amino-7-(1H-pyrrol-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cc[nH]c5)cnc(N)c34)cc2)c1
InChIInChI=1S/C25H21N5OS/c1-15-3-2-4-19(11-15)30-25(31)29-18-7-5-16(6-8-18)21-14-32-23-20(17-9-10-27-12-17)13-28-24(26)22(21)23/h2-14,27H,1H3,(H2,26,28)(H2,29,30,31)
InChIKeyMYMJRZXUXNYPIX-UHFFFAOYSA-N
MW439.54 g/mol
LogP6.49
Rot. Bonds4

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

1-[4-[4-amino-7-(1H-pyrrol-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 70693989) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(1H-pyrrol-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(1H-pyrrol-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
PubChem CID70693989
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC Name1-[4-[4-amino-7-(1H-pyrrol-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cc[nH]c5)cnc(N)c34)cc2)c1
InChIInChI=1S/C25H21N5OS/c1-15-3-2-4-19(11-15)30-25(31)29-18-7-5-16(6-8-18)21-14-32-23-20(17-9-10-27-12-17)13-28-24(26)22(21)23/h2-14,27H,1H3,(H2,26,28)(H2,29,30,31)
InChIKeyMYMJRZXUXNYPIX-UHFFFAOYSA-N
XLogP6.49
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 56.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(1H-pyrrol-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-7-(1H-pyrrol-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (CID 70693989) is 1-[4-[4-amino-7-(1H-pyrrol-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-7-(1H-pyrrol-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-7-(1H-pyrrol-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cc[nH]c5)cnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-[4-amino-7-(1H-pyrrol-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is MYMJRZXUXNYPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c1-15-3-2-4-19(11-15)30-25(31)29-18-7-5-16(6-8-18)21-14-32-23-20(17-9-10-27-12-17)13-28-24(26)22(21)23/h2-14,27H,1H3,(H2,26,28)(H2,29,30,31).
What are the key properties of 1-[4-[4-amino-7-(1H-pyrrol-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
1-[4-[4-amino-7-(1H-pyrrol-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 439.54 g/mol, XLogP of 6.49, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-(1H-pyrrol-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 70693989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).