methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H38N2O6S2 — CID 4229116

About methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4229116) has the molecular formula C29H38N2O6S2 and a molecular weight of 574.77 g/mol. Its IUPAC name is methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4229116
• Molecular Formula: C29H38N2O6S2
• Molecular Weight: 574.77 g/mol
• Exact Mass: 574.22
• IUPAC Name: methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCC1CCc2c(sc(NC(=O)CCCC(=O)Nc3sc4c(c3C(=O)OC)CCC(CC)C4)c2C(=O)OC)C1
• InChI: InChI=1S/C29H38N2O6S2/c1-5-16-10-12-18-20(14-16)38-26(24(18)28(34)36-3)30-22(32)8-7-9-23(33)31-27-25(29(35)37-4)19-13-11-17(6-2)15-21(19)39-27/h16-17H,5-15H2,1-4H3,(H,30,32)(H,31,33)
• InChIKey: CRWSZPCYGQOXIO-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.77
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4229116) is methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC1CCc2c(sc(NC(=O)CCCC(=O)Nc3sc4c(c3C(=O)OC)CCC(CC)C4)c2C(=O)OC)C1.

What is the InChIKey of methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is CRWSZPCYGQOXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O6S2/c1-5-16-10-12-18-20(14-16)38-26(24(18)28(34)36-3)30-22(32)8-7-9-23(33)31-27-25(29(35)37-4)19-13-11-17(6-2)15-21(19)39-27/h16-17H,5-15H2,1-4H3,(H,30,32)(H,31,33).

What are the key properties of methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 574.77 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4229116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).