[2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanolate

C22H22N5O5S- — CID 2548372

IUPAC[2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanolate
SMILESCCOC(=O)c1c(NC(=O)COC([O-])=c2ccc(=C3N=NN=N3)cc2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C22H23N5O5S/c1-3-31-22(30)18-15-9-4-12(2)10-16(15)33-20(18)23-17(28)11-32-21(29)14-7-5-13(6-8-14)19-24-26-27-25-19/h5-8,12,29H,3-4,9-11H2,1-2H3,(H,23,28)/p-1/t12-/m1/s1
InChIKeyUGOQEVJXIAJYHC-GFCCVEGCSA-M
MW468.52 g/mol
LogP2.03
Rot. Bonds6

About [2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanolate

[2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanolate (PubChem CID 2548372) has the molecular formula C22H22N5O5S- and a molecular weight of 468.52 g/mol. Its IUPAC name is [2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanolate.

Molecular Properties

Compound Name[2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanolate
PubChem CID2548372
Molecular FormulaC22H22N5O5S-
Molecular Weight468.52 g/mol
Exact Mass468.13
IUPAC Name[2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanolate
SMILESCCOC(=O)c1c(NC(=O)COC([O-])=c2ccc(=C3N=NN=N3)cc2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C22H23N5O5S/c1-3-31-22(30)18-15-9-4-12(2)10-16(15)33-20(18)23-17(28)11-32-21(29)14-7-5-13(6-8-14)19-24-26-27-25-19/h5-8,12,29H,3-4,9-11H2,1-2H3,(H,23,28)/p-1/t12-/m1/s1
InChIKeyUGOQEVJXIAJYHC-GFCCVEGCSA-M
XLogP2.03
TPSA137.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2435282
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 78425646
[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 3669938
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl (6S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282904
ethyl 2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5170880
ethyl (6R)-2-[[2-(3,4-dimethoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191293
ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191295
ethyl 2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4832638
ethyl (6S)-2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2539537
ethyl (6S)-6-methyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 991088

Frequently Asked Questions

What is the IUPAC name of [2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanolate?
The IUPAC name of [2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanolate (CID 2548372) is [2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanolate.
What is the SMILES notation for [2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanolate?
The canonical SMILES for [2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanolate is CCOC(=O)c1c(NC(=O)COC([O-])=c2ccc(=C3N=NN=N3)cc2)sc2c1CC[C@@H](C)C2.
What is the InChIKey of [2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanolate?
The InChIKey is UGOQEVJXIAJYHC-GFCCVEGCSA-M. The full InChI is InChI=1S/C22H23N5O5S/c1-3-31-22(30)18-15-9-4-12(2)10-16(15)33-20(18)23-17(28)11-32-21(29)14-7-5-13(6-8-14)19-24-26-27-25-19/h5-8,12,29H,3-4,9-11H2,1-2H3,(H,23,28)/p-1/t12-/m1/s1.
What are the key properties of [2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanolate?
[2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanolate has a molecular weight of 468.52 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanolate is sourced from PubChem (CID 2548372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).