methyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H21NO2S — CID 134971840

IUPACmethyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(Nc2ccc(C)cc2C)sc2c1CCCC2
InChIInChI=1S/C18H21NO2S/c1-11-8-9-14(12(2)10-11)19-17-16(18(20)21-3)13-6-4-5-7-15(13)22-17/h8-10,19H,4-7H2,1-3H3
InChIKeyVEXNVLZURNYISU-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.77
Rot. Bonds3

About methyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 134971840) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is methyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID134971840
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Namemethyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(Nc2ccc(C)cc2C)sc2c1CCCC2
InChIInChI=1S/C18H21NO2S/c1-11-8-9-14(12(2)10-11)19-17-16(18(20)21-3)13-6-4-5-7-15(13)22-17/h8-10,19H,4-7H2,1-3H3
InChIKeyVEXNVLZURNYISU-UHFFFAOYSA-N
XLogP4.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596939
methyl 2-[(2,4,6-trimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 718811
methyl 2-[(4-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23964082
methyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19678183
methyl 2-[3-(4-methylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19220490
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 59887387
methyl 2-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19711612
methyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1351461
methyl 2-[[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4305179
methyl 2-[(4-methylphenyl)methylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19649326
methyl 2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126139404

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 134971840) is methyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(Nc2ccc(C)cc2C)sc2c1CCCC2.
What is the InChIKey of methyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VEXNVLZURNYISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-11-8-9-14(12(2)10-11)19-17-16(18(20)21-3)13-6-4-5-7-15(13)22-17/h8-10,19H,4-7H2,1-3H3.
What are the key properties of methyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 315.44 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 134971840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).