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

C28H31N3O8S3 — CID 3510579

About methyl 2-[2-[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-enyl-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]sulfonylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 3510579) has the molecular formula C28H31N3O8S3 and a molecular weight of 633.77 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]sulfonylacetyl]imino-3-prop-2-enyl-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]sulfonylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 3510579
• Molecular Formula: C28H31N3O8S3
• Molecular Weight: 633.77 g/mol
• Exact Mass: 633.13
• IUPAC Name: methyl 2-[2-[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
• SMILES: C=CCn1/c(=N\C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OCC)CCC(C)C3)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C28H31N3O8S3/c1-5-11-31-19-10-8-17(26(34)38-4)13-21(19)41-28(31)30-23(33)15-42(36,37)14-22(32)29-25-24(27(35)39-6-2)18-9-7-16(3)12-20(18)40-25/h5,8,10,13,16H,1,6-7,9,11-12,14-15H2,2-4H3,(H,29,32)/b30-28+
• InChIKey: PYOJIESWZYXFNR-SJCQXOIGSA-N
• XLogP: 3.52
• TPSA: 150.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.77
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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]sulfonylacetyl]imino-3-prop-2-enyl-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]sulfonylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 3510579) is methyl 2-[2-[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-enyl-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]sulfonylacetyl]imino-3-prop-2-enyl-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]sulfonylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N\C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OCC)CCC(C)C3)sc2cc(C(=O)OC)ccc21.

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]sulfonylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

The InChIKey is PYOJIESWZYXFNR-SJCQXOIGSA-N. The full InChI is InChI=1S/C28H31N3O8S3/c1-5-11-31-19-10-8-17(26(34)38-4)13-21(19)41-28(31)30-23(33)15-42(36,37)14-22(32)29-25-24(27(35)39-6-2)18-9-7-16(3)12-20(18)40-25/h5,8,10,13,16H,1,6-7,9,11-12,14-15H2,2-4H3,(H,29,32)/b30-28+.

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]sulfonylacetyl]imino-3-prop-2-enyl-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]sulfonylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 633.77 g/mol, XLogP of 3.52, 10 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-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3510579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).