N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

C29H30N4O2S — CID 46740938

IUPACN-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESCOc1ccccc1C(Nc1nc(C)cc(C)n1)c1c(NC(=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C29H30N4O2S/c1-18-17-19(2)31-29(30-18)32-26(21-13-7-9-15-23(21)35-3)25-22-14-8-10-16-24(22)36-28(25)33-27(34)20-11-5-4-6-12-20/h4-7,9,11-13,15,17,26H,8,10,14,16H2,1-3H3,(H,33,34)(H,30,31,32)
InChIKeyNVYDNPSUFSLKHO-UHFFFAOYSA-N
MW498.65 g/mol
LogP6.50
Rot. Bonds7

About N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (PubChem CID 46740938) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
PubChem CID46740938
Molecular FormulaC29H30N4O2S
Molecular Weight498.65 g/mol
Exact Mass498.21
IUPAC NameN-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESCOc1ccccc1C(Nc1nc(C)cc(C)n1)c1c(NC(=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C29H30N4O2S/c1-18-17-19(2)31-29(30-18)32-26(21-13-7-9-15-23(21)35-3)25-22-14-8-10-16-24(22)36-28(25)33-27(34)20-11-5-4-6-12-20/h4-7,9,11-13,15,17,26H,8,10,14,16H2,1-3H3,(H,33,34)(H,30,31,32)
InChIKeyNVYDNPSUFSLKHO-UHFFFAOYSA-N
XLogP6.50
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-[(S)-(2-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 93479987
N-[3-[(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 46740709
N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-methylthiophen-2-yl]benzamide
CID 46740904
N-[3-[[(4-methyl-2-pyridinyl)amino]-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 46740716
N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 93480287
N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 93480288
N-[3-[(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 46740560
N-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 34055827
N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 46740944
N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-thiophen-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 93479998
N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 93064875
N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 93064872

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The IUPAC name of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (CID 46740938) is N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is COc1ccccc1C(Nc1nc(C)cc(C)n1)c1c(NC(=O)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The InChIKey is NVYDNPSUFSLKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c1-18-17-19(2)31-29(30-18)32-26(21-13-7-9-15-23(21)35-3)25-22-14-8-10-16-24(22)36-28(25)33-27(34)20-11-5-4-6-12-20/h4-7,9,11-13,15,17,26H,8,10,14,16H2,1-3H3,(H,33,34)(H,30,31,32).
What are the key properties of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide has a molecular weight of 498.65 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is sourced from PubChem (CID 46740938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).