methyl 2-[[2-[2-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C22H23N3O7S3 — CID 4091709

About methyl 2-[[2-[2-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-[2-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4091709) has the molecular formula C22H23N3O7S3 and a molecular weight of 537.64 g/mol. Its IUPAC name is methyl 2-[[2-[2-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 4091709
• Molecular Formula: C22H23N3O7S3
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.07
• IUPAC Name: methyl 2-[[2-[2-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CS(=O)(=O)CC(=O)/N=c2\sc3cc(OC)ccc3n2C)sc2c1CCC2
• InChI: InChI=1S/C22H23N3O7S3/c1-25-14-8-7-12(31-2)9-16(14)34-22(25)24-18(27)11-35(29,30)10-17(26)23-20-19(21(28)32-3)13-5-4-6-15(13)33-20/h7-9H,4-6,10-11H2,1-3H3,(H,23,26)/b24-22-
• InChIKey: BELVVZAXKYLWEE-GYHWCHFESA-N
• XLogP: 2.07
• TPSA: 133.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[2-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4091709) is methyl 2-[[2-[2-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[2-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[2-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CS(=O)(=O)CC(=O)/N=c2\sc3cc(OC)ccc3n2C)sc2c1CCC2.

What is the InChIKey of methyl 2-[[2-[2-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is BELVVZAXKYLWEE-GYHWCHFESA-N. The full InChI is InChI=1S/C22H23N3O7S3/c1-25-14-8-7-12(31-2)9-16(14)34-22(25)24-18(27)11-35(29,30)10-17(26)23-20-19(21(28)32-3)13-5-4-6-15(13)33-20/h7-9H,4-6,10-11H2,1-3H3,(H,23,26)/b24-22-.

What are the key properties of methyl 2-[[2-[2-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

methyl 2-[[2-[2-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 537.64 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4091709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).