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

C23H26N2O4S2 — CID 43953630

IUPACethyl 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
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)CC(C)Sc3ccccc32)sc2c1CCCC2
InChIInChI=1S/C23H26N2O4S2/c1-3-29-23(28)21-15-8-4-6-10-17(15)31-22(21)24-19(26)13-25-16-9-5-7-11-18(16)30-14(2)12-20(25)27/h5,7,9,11,14H,3-4,6,8,10,12-13H2,1-2H3,(H,24,26)
InChIKeyITILJVGIEYNUSZ-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.66
Rot. Bonds5

About 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

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 (PubChem CID 43953630) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID43953630
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC Nameethyl 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
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)CC(C)Sc3ccccc32)sc2c1CCCC2
InChIInChI=1S/C23H26N2O4S2/c1-3-29-23(28)21-15-8-4-6-10-17(15)31-22(21)24-19(26)13-25-16-9-5-7-11-18(16)30-14(2)12-20(25)27/h5,7,9,11,14H,3-4,6,8,10,12-13H2,1-2H3,(H,24,26)
InChIKeyITILJVGIEYNUSZ-UHFFFAOYSA-N
XLogP4.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 27646577
ethyl 2-[[2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 27646576
ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43953687
ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 43953689
ethyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 22200036
ethyl 2-[[2-[(2R,6S)-2,6-dimethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2148242
ethyl 2-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2685289
ethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 20907169
ethyl 2-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1284908
ethyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2685234
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17392115

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(=O)CN2C(=O)CC(C)Sc3ccccc32)sc2c1CCCC2.
What is the InChIKey of 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?
The InChIKey is ITILJVGIEYNUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c1-3-29-23(28)21-15-8-4-6-10-17(15)31-22(21)24-19(26)13-25-16-9-5-7-11-18(16)30-14(2)12-20(25)27/h5,7,9,11,14H,3-4,6,8,10,12-13H2,1-2H3,(H,24,26).
What are the key properties of 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?
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 has a molecular weight of 458.61 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 43953630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).