methyl 2-[2-[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate

C27H31N3O6S3 — CID 3662452

About methyl 2-[2-[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate

methyl 2-[2-[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate (PubChem CID 3662452) has the molecular formula C27H31N3O6S3 and a molecular weight of 589.76 g/mol. Its IUPAC name is methyl 2-[2-[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 3662452
• Molecular Formula: C27H31N3O6S3
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.14
• IUPAC Name: methyl 2-[2-[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSCC(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CC)sc2c1CCC(C)C2
• InChI: InChI=1S/C27H31N3O6S3/c1-5-30-18-10-8-16(25(33)35-4)12-20(18)39-27(30)29-22(32)14-37-13-21(31)28-24-23(26(34)36-6-2)17-9-7-15(3)11-19(17)38-24/h8,10,12,15H,5-7,9,11,13-14H2,1-4H3,(H,28,31)/b29-27-
• InChIKey: JDVUVLBBPVQSIG-OHYPFYFLSA-N
• XLogP: 4.67
• TPSA: 116.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 2-[2-[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate (CID 3662452) is methyl 2-[2-[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 2-[2-[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 2-[2-[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1c(NC(=O)CSCC(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CC)sc2c1CCC(C)C2.

What is the InChIKey of methyl 2-[2-[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?

The InChIKey is JDVUVLBBPVQSIG-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H31N3O6S3/c1-5-30-18-10-8-16(25(33)35-4)12-20(18)39-27(30)29-22(32)14-37-13-21(31)28-24-23(26(34)36-6-2)17-9-7-15(3)11-19(17)38-24/h8,10,12,15H,5-7,9,11,13-14H2,1-4H3,(H,28,31)/b29-27-.

What are the key properties of methyl 2-[2-[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?

methyl 2-[2-[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 589.76 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3662452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).