ethyl 2-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetate

C27H34ClN5O7S2 — CID 70662486

About ethyl 2-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetate

ethyl 2-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetate (PubChem CID 70662486) has the molecular formula C27H34ClN5O7S2 and a molecular weight of 640.18 g/mol. Its IUPAC name is ethyl 2-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetate
• PubChem CID: 70662486
• Molecular Formula: C27H34ClN5O7S2
• Molecular Weight: 640.18 g/mol
• Exact Mass: 639.16
• IUPAC Name: ethyl 2-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCN(C(=O)C(CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCC3=O)c2C)CC1
• InChI: InChI=1S/C27H34ClN5O7S2/c1-3-40-25(35)17-31-12-14-32(15-13-31)27(37)19(16-29-26(36)21-9-10-23(28)41-21)30-42(38,39)22-7-4-6-20(18(22)2)33-11-5-8-24(33)34/h4,6-7,9-10,19,30H,3,5,8,11-17H2,1-2H3,(H,29,36)
• InChIKey: QWIUKCZXMMVMRN-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 145.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.18
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetate (CID 70662486) is ethyl 2-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(=O)C(CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCC3=O)c2C)CC1.

What is the InChIKey of ethyl 2-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetate?

The InChIKey is QWIUKCZXMMVMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O7S2/c1-3-40-25(35)17-31-12-14-32(15-13-31)27(37)19(16-29-26(36)21-9-10-23(28)41-21)30-42(38,39)22-7-4-6-20(18(22)2)33-11-5-8-24(33)34/h4,6-7,9-10,19,30H,3,5,8,11-17H2,1-2H3,(H,29,36).

What are the key properties of ethyl 2-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetate?

ethyl 2-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetate has a molecular weight of 640.18 g/mol, XLogP of 1.62, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetate is sourced from PubChem (CID 70662486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).