ethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H22N2O3S2 — CID 20907169

IUPACethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N2CCSc3ccccc32)sc2c1CCCC2
InChIInChI=1S/C20H22N2O3S2/c1-2-25-19(23)17-13-7-3-5-9-15(13)27-18(17)21-20(24)22-11-12-26-16-10-6-4-8-14(16)22/h4,6,8,10H,2-3,5,7,9,11-12H2,1H3,(H,21,24)
InChIKeyJUEAIZNWLXEJKC-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.95
Rot. Bonds3

About ethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 20907169) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID20907169
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Nameethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N2CCSc3ccccc32)sc2c1CCCC2
InChIInChI=1S/C20H22N2O3S2/c1-2-25-19(23)17-13-7-3-5-9-15(13)27-18(17)21-20(24)22-11-12-26-16-10-6-4-8-14(16)22/h4,6,8,10H,2-3,5,7,9,11-12H2,1H3,(H,21,24)
InChIKeyJUEAIZNWLXEJKC-UHFFFAOYSA-N
XLogP4.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(2,3-dihydroindole-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19686672
ethyl 3-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)benzoate
CID 20907144
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[[2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43953630
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2685289
ethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17392115
ethyl 2-(pyrrolidine-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653646

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 20907169) is ethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)N2CCSc3ccccc32)sc2c1CCCC2.
What is the InChIKey of ethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JUEAIZNWLXEJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-2-25-19(23)17-13-7-3-5-9-15(13)27-18(17)21-20(24)22-11-12-26-16-10-6-4-8-14(16)22/h4,6,8,10H,2-3,5,7,9,11-12H2,1H3,(H,21,24).
What are the key properties of ethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 20907169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).