methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C26H29N3O8S3 — CID 3317207

IUPACmethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)Cn1/c(=N\C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)sc2ccccc21
InChIInChI=1S/C26H29N3O8S3/c1-3-37-22(32)13-29-17-10-7-8-12-19(17)39-26(29)28-21(31)15-40(34,35)14-20(30)27-24-23(25(33)36-2)16-9-5-4-6-11-18(16)38-24/h7-8,10,12H,3-6,9,11,13-15H2,1-2H3,(H,27,30)/b28-26+
InChIKeyRFKWFUKQKYZMGS-BYCLXTJYSA-N
MW607.73 g/mol
LogP2.86
Rot. Bonds9

About methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 3317207) has the molecular formula C26H29N3O8S3 and a molecular weight of 607.73 g/mol. Its IUPAC name is methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID3317207
Molecular FormulaC26H29N3O8S3
Molecular Weight607.73 g/mol
Exact Mass607.11
IUPAC Namemethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)Cn1/c(=N\C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)sc2ccccc21
InChIInChI=1S/C26H29N3O8S3/c1-3-37-22(32)13-29-17-10-7-8-12-19(17)39-26(29)28-21(31)15-40(34,35)14-20(30)27-24-23(25(33)36-2)16-9-5-4-6-11-18(16)38-24/h7-8,10,12H,3-6,9,11,13-15H2,1-2H3,(H,27,30)/b28-26+
InChIKeyRFKWFUKQKYZMGS-BYCLXTJYSA-N
XLogP2.86
TPSA150.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3361115
ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 3479137
methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4168755
ethyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5004418
ethyl 2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4064026
methyl 2-[[2-[2-oxo-2-[(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]ethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4624755
ethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4153593
methyl 2-[2-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4626325
ethyl 2-[[2-[2-[[6-ethoxy-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3490135
methyl 2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3668623
methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5213392
methyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 4146408

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 3317207) is methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)Cn1/c(=N\C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)sc2ccccc21.
What is the InChIKey of methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is RFKWFUKQKYZMGS-BYCLXTJYSA-N. The full InChI is InChI=1S/C26H29N3O8S3/c1-3-37-22(32)13-29-17-10-7-8-12-19(17)39-26(29)28-21(31)15-40(34,35)14-20(30)27-24-23(25(33)36-2)16-9-5-4-6-11-18(16)38-24/h7-8,10,12H,3-6,9,11,13-15H2,1-2H3,(H,27,30)/b28-26+.
What are the key properties of methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 607.73 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3317207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).