ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C27H29N3O5S3 — CID 3317570

About ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 3317570) has the molecular formula C27H29N3O5S3 and a molecular weight of 571.75 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 3317570
• Molecular Formula: C27H29N3O5S3
• Molecular Weight: 571.75 g/mol
• Exact Mass: 571.13
• IUPAC Name: ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: C#CCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OCC)CCCCC3)sc2cc(OC)ccc21
• InChI: InChI=1S/C27H29N3O5S3/c1-4-13-30-19-12-11-17(34-3)14-21(19)38-27(30)29-23(32)16-36-15-22(31)28-25-24(26(33)35-5-2)18-9-7-6-8-10-20(18)37-25/h1,11-12,14H,5-10,13,15-16H2,2-3H3,(H,28,31)/b29-27-
• InChIKey: RRNNEJNDYAFMQZ-OHYPFYFLSA-N
• XLogP: 4.65
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.75
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 3317570) is ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is C#CCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OCC)CCCCC3)sc2cc(OC)ccc21.

What is the InChIKey of ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is RRNNEJNDYAFMQZ-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H29N3O5S3/c1-4-13-30-19-12-11-17(34-3)14-21(19)38-27(30)29-23(32)16-36-15-22(31)28-25-24(26(33)35-5-2)18-9-7-6-8-10-20(18)37-25/h1,11-12,14H,5-10,13,15-16H2,2-3H3,(H,28,31)/b29-27-.

What are the key properties of ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 571.75 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3317570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).