N-[[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide

C23H28N4O2S — CID 137347756

IUPACN-[[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
SMILESCCN(Cc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1)C1CCCCC1
InChIInChI=1S/C23H28N4O2S/c1-2-27(18-6-4-3-5-7-18)13-17-10-8-16(9-11-17)12-24-21(28)19-14-30-23-20(19)22(29)25-15-26-23/h8-11,14-15,18H,2-7,12-13H2,1H3,(H,24,28)(H,25,26,29)
InChIKeyVDWQEXVBMIBDPI-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.07
Rot. Bonds7

About N-[[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide

N-[[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 137347756) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID137347756
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-[[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
SMILESCCN(Cc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1)C1CCCCC1
InChIInChI=1S/C23H28N4O2S/c1-2-27(18-6-4-3-5-7-18)13-17-10-8-16(9-11-17)12-24-21(28)19-14-30-23-20(19)22(29)25-15-26-23/h8-11,14-15,18H,2-7,12-13H2,1H3,(H,24,28)(H,25,26,29)
InChIKeyVDWQEXVBMIBDPI-UHFFFAOYSA-N
XLogP4.07
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide (CID 137347756) is N-[[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide is CCN(Cc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1)C1CCCCC1.
What is the InChIKey of N-[[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is VDWQEXVBMIBDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-2-27(18-6-4-3-5-7-18)13-17-10-8-16(9-11-17)12-24-21(28)19-14-30-23-20(19)22(29)25-15-26-23/h8-11,14-15,18H,2-7,12-13H2,1H3,(H,24,28)(H,25,26,29).
What are the key properties of N-[[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
N-[[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 137347756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).