1-[4-[4-amino-7-(1H-pyrazol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea

C24H20N6OS — CID 70696112

IUPAC1-[4-[4-amino-7-(1H-pyrazol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5ccn[nH]5)cnc(N)c34)cc2)c1
InChIInChI=1S/C24H20N6OS/c1-14-3-2-4-17(11-14)29-24(31)28-16-7-5-15(6-8-16)19-13-32-22-18(20-9-10-27-30-20)12-26-23(25)21(19)22/h2-13H,1H3,(H2,25,26)(H,27,30)(H2,28,29,31)
InChIKeyPQYSCCATMNNHGY-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.89
Rot. Bonds4

About 1-[4-[4-amino-7-(1H-pyrazol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea

1-[4-[4-amino-7-(1H-pyrazol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 70696112) has the molecular formula C24H20N6OS and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(1H-pyrazol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(1H-pyrazol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
PubChem CID70696112
Molecular FormulaC24H20N6OS
Molecular Weight440.53 g/mol
Exact Mass440.14
IUPAC Name1-[4-[4-amino-7-(1H-pyrazol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5ccn[nH]5)cnc(N)c34)cc2)c1
InChIInChI=1S/C24H20N6OS/c1-14-3-2-4-17(11-14)29-24(31)28-16-7-5-15(6-8-16)19-13-32-22-18(20-9-10-27-30-20)12-26-23(25)21(19)22/h2-13H,1H3,(H2,25,26)(H,27,30)(H2,28,29,31)
InChIKeyPQYSCCATMNNHGY-UHFFFAOYSA-N
XLogP5.89
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(1H-pyrazol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-7-(1H-pyrazol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (CID 70696112) is 1-[4-[4-amino-7-(1H-pyrazol-5-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-pyrazol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-7-(1H-pyrazol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5ccn[nH]5)cnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-[4-amino-7-(1H-pyrazol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is PQYSCCATMNNHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6OS/c1-14-3-2-4-17(11-14)29-24(31)28-16-7-5-15(6-8-16)19-13-32-22-18(20-9-10-27-30-20)12-26-23(25)21(19)22/h2-13H,1H3,(H2,25,26)(H,27,30)(H2,28,29,31).
What are the key properties of 1-[4-[4-amino-7-(1H-pyrazol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
1-[4-[4-amino-7-(1H-pyrazol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 440.53 g/mol, XLogP of 5.89, 4 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-(1H-pyrazol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 70696112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).