methyl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H19NO3S — CID 675827

IUPACmethyl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc2c1CCCC2
InChIInChI=1S/C18H19NO3S/c1-11-7-9-12(10-8-11)16(20)19-17-15(18(21)22-2)13-5-3-4-6-14(13)23-17/h7-10H,3-6H2,1-2H3,(H,19,20)
InChIKeySAWCLBFLHPGRFV-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.97
Rot. Bonds3

About methyl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 675827) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is methyl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID675827
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Namemethyl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc2c1CCCC2
InChIInChI=1S/C18H19NO3S/c1-11-7-9-12(10-8-11)16(20)19-17-15(18(21)22-2)13-5-3-4-6-14(13)23-17/h7-10H,3-6H2,1-2H3,(H,19,20)
InChIKeySAWCLBFLHPGRFV-UHFFFAOYSA-N
XLogP3.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester
CID 988666
Thiophene-2
CID 1740847
Ethyl 2-((2-chloroacetyl)amino)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylate
CID 689542
Methyl 2-amino-4-(4-methylphenyl)thiophene-3-carboxylate
CID 712411
2-Benzamido-5-phenylthiophene-3-carboxylic acid
CID 709215
2-[(3-Methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 747204
2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 755449
2-(2,2-Dimethyl-propionylamino)-5-phenyl-thiophene-3-carboxylic acid
CID 762466
2-(2-Thiophen-2-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 653152
Ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 722860
2-Benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
CID 817029

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 675827) is methyl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(C)cc2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is SAWCLBFLHPGRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-11-7-9-12(10-8-11)16(20)19-17-15(18(21)22-2)13-5-3-4-6-14(13)23-17/h7-10H,3-6H2,1-2H3,(H,19,20).
What are the key properties of methyl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 329.42 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 675827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).