N-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

C27H26N2O2S — CID 34055827

IUPACN-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCOc1ccccc1[C@H](Nc1ccccc1)c1c(NC(=O)c2ccccc2)sc(C)c1C
InChIInChI=1S/C27H26N2O2S/c1-18-19(2)32-27(29-26(30)20-12-6-4-7-13-20)24(18)25(28-21-14-8-5-9-15-21)22-16-10-11-17-23(22)31-3/h4-17,25,28H,1-3H3,(H,29,30)/t25-/m0/s1
InChIKeyNKRZGZVMXCQEND-VWLOTQADSA-N
MW442.58 g/mol
LogP6.83
Rot. Bonds7

About N-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

N-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 34055827) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
PubChem CID34055827
Molecular FormulaC27H26N2O2S
Molecular Weight442.58 g/mol
Exact Mass442.17
IUPAC NameN-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCOc1ccccc1[C@H](Nc1ccccc1)c1c(NC(=O)c2ccccc2)sc(C)c1C
InChIInChI=1S/C27H26N2O2S/c1-18-19(2)32-27(29-26(30)20-12-6-4-7-13-20)24(18)25(28-21-14-8-5-9-15-21)22-16-10-11-17-23(22)31-3/h4-17,25,28H,1-3H3,(H,29,30)/t25-/m0/s1
InChIKeyNKRZGZVMXCQEND-VWLOTQADSA-N
XLogP6.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[anilino-(2-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4702241
N-[3-[(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 46740560
N-[3-[(R)-anilino(phenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 40684745
N-[3-[(R)-(4-methoxyanilino)-phenylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 34055689
N-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4702234
N-[3-[(R)-(4-fluoroanilino)-phenylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 34055686
N-[3-[(2,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 46740739
N-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1178736
N-[3-[(R)-(2-methoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1416603
N-[3-[(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4673822
N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 2061123
N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 46740938

Frequently Asked Questions

What is the IUPAC name of N-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 34055827) is N-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is COc1ccccc1[C@H](Nc1ccccc1)c1c(NC(=O)c2ccccc2)sc(C)c1C.
What is the InChIKey of N-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The InChIKey is NKRZGZVMXCQEND-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-18-19(2)32-27(29-26(30)20-12-6-4-7-13-20)24(18)25(28-21-14-8-5-9-15-21)22-16-10-11-17-23(22)31-3/h4-17,25,28H,1-3H3,(H,29,30)/t25-/m0/s1.
What are the key properties of N-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
N-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 442.58 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 34055827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).