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

C23H30N4O2S — CID 137347757

IUPACN-[[4-[(octylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
SMILESCCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C23H30N4O2S/c1-2-3-4-5-6-7-12-24-13-17-8-10-18(11-9-17)14-25-21(28)19-15-30-23-20(19)22(29)26-16-27-23/h8-11,15-16,24H,2-7,12-14H2,1H3,(H,25,28)(H,26,27,29)
InChIKeySZWXXUKSELBLQK-UHFFFAOYSA-N
MW426.59 g/mol
LogP4.36
Rot. Bonds12

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

N-[[4-[(octylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 137347757) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is N-[[4-[(octylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[(octylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID137347757
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC NameN-[[4-[(octylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
SMILESCCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C23H30N4O2S/c1-2-3-4-5-6-7-12-24-13-17-8-10-18(11-9-17)14-25-21(28)19-15-30-23-20(19)22(29)26-16-27-23/h8-11,15-16,24H,2-7,12-14H2,1H3,(H,25,28)(H,26,27,29)
InChIKeySZWXXUKSELBLQK-UHFFFAOYSA-N
XLogP4.36
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[4-[(octylamino)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-[(octylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[[4-[(octylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide (CID 137347757) is N-[[4-[(octylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[4-[(octylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[[4-[(octylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide is CCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1.
What is the InChIKey of N-[[4-[(octylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is SZWXXUKSELBLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-2-3-4-5-6-7-12-24-13-17-8-10-18(11-9-17)14-25-21(28)19-15-30-23-20(19)22(29)26-16-27-23/h8-11,15-16,24H,2-7,12-14H2,1H3,(H,25,28)(H,26,27,29).
What are the key properties of N-[[4-[(octylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
N-[[4-[(octylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 426.59 g/mol, XLogP of 4.36, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(octylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 137347757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).