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

C19H21NO3S — CID 722860

IUPACethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CCCC2
InChIInChI=1S/C19H21NO3S/c1-3-23-19(22)16-14-10-6-7-11-15(14)24-18(16)20-17(21)13-9-5-4-8-12(13)2/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,21)
InChIKeyUEHVHOOXJVUUQX-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.36
Rot. Bonds4

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

ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 722860) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID722860
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Nameethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CCCC2
InChIInChI=1S/C19H21NO3S/c1-3-23-19(22)16-14-10-6-7-11-15(14)24-18(16)20-17(21)13-9-5-4-8-12(13)2/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,21)
InChIKeyUEHVHOOXJVUUQX-UHFFFAOYSA-N
XLogP4.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 722860) is ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UEHVHOOXJVUUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-3-23-19(22)16-14-10-6-7-11-15(14)24-18(16)20-17(21)13-9-5-4-8-12(13)2/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,21).
What are the key properties of ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 722860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).