N-[4-[4-[(3-methylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]phenyl]acetamide

C22H20N4OS — CID 162677712

IUPACN-[4-[4-[(3-methylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc3c(NCc4cccc(C)c4)ncnc3s2)cc1
InChIInChI=1S/C22H20N4OS/c1-14-4-3-5-16(10-14)12-23-21-19-11-20(28-22(19)25-13-24-21)17-6-8-18(9-7-17)26-15(2)27/h3-11,13H,12H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyXJQSLILKCNMXSC-UHFFFAOYSA-N
MW388.50 g/mol
LogP5.24
Rot. Bonds5

About N-[4-[4-[(3-methylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]phenyl]acetamide

N-[4-[4-[(3-methylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]phenyl]acetamide (PubChem CID 162677712) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is N-[4-[4-[(3-methylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(3-methylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]phenyl]acetamide
PubChem CID162677712
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC NameN-[4-[4-[(3-methylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc3c(NCc4cccc(C)c4)ncnc3s2)cc1
InChIInChI=1S/C22H20N4OS/c1-14-4-3-5-16(10-14)12-23-21-19-11-20(28-22(19)25-13-24-21)17-6-8-18(9-7-17)26-15(2)27/h3-11,13H,12H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyXJQSLILKCNMXSC-UHFFFAOYSA-N
XLogP5.24
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-methylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[(3-methylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]phenyl]acetamide (CID 162677712) is N-[4-[4-[(3-methylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[(3-methylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[(3-methylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2cc3c(NCc4cccc(C)c4)ncnc3s2)cc1.
What is the InChIKey of N-[4-[4-[(3-methylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]phenyl]acetamide?
The InChIKey is XJQSLILKCNMXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-14-4-3-5-16(10-14)12-23-21-19-11-20(28-22(19)25-13-24-21)17-6-8-18(9-7-17)26-15(2)27/h3-11,13H,12H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of N-[4-[4-[(3-methylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]phenyl]acetamide?
N-[4-[4-[(3-methylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]phenyl]acetamide has a molecular weight of 388.50 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-methylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]phenyl]acetamide is sourced from PubChem (CID 162677712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).