1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-ethyl-1-methylurea

C26H39ClN6O5S2 — CID 20580792

About 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-ethyl-1-methylurea

1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-ethyl-1-methylurea (PubChem CID 20580792) has the molecular formula C26H39ClN6O5S2 and a molecular weight of 615.22 g/mol. Its IUPAC name is 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-ethyl-1-methylurea.

Molecular Properties

• Compound Name: 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-ethyl-1-methylurea
• PubChem CID: 20580792
• Molecular Formula: C26H39ClN6O5S2
• Molecular Weight: 615.22 g/mol
• Exact Mass: 614.21
• IUPAC Name: 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-ethyl-1-methylurea
• SMILES: CCNC(=O)N(C)C1CCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)C1
• InChI: InChI=1S/C26H39ClN6O5S2/c1-3-28-26(36)30(2)19-10-14-31(16-19)17-20-6-4-13-33(20)24(34)18-32-12-5-7-22(25(32)35)29-40(37,38)15-11-21-8-9-23(27)39-21/h8-9,11,15,19-20,22,29H,3-7,10,12-14,16-18H2,1-2H3,(H,28,36)/b15-11+
• InChIKey: ZIADIZTYEPIDFH-RVDMUPIBSA-N
• XLogP: 2.01
• TPSA: 122.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.22
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-ethyl-1-methylurea?

The IUPAC name of 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-ethyl-1-methylurea (CID 20580792) is 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-ethyl-1-methylurea.

What is the SMILES notation for 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-ethyl-1-methylurea?

The canonical SMILES for 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-ethyl-1-methylurea is CCNC(=O)N(C)C1CCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)C1.

What is the InChIKey of 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-ethyl-1-methylurea?

The InChIKey is ZIADIZTYEPIDFH-RVDMUPIBSA-N. The full InChI is InChI=1S/C26H39ClN6O5S2/c1-3-28-26(36)30(2)19-10-14-31(16-19)17-20-6-4-13-33(20)24(34)18-32-12-5-7-22(25(32)35)29-40(37,38)15-11-21-8-9-23(27)39-21/h8-9,11,15,19-20,22,29H,3-7,10,12-14,16-18H2,1-2H3,(H,28,36)/b15-11+.

What are the key properties of 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-ethyl-1-methylurea?

1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-ethyl-1-methylurea has a molecular weight of 615.22 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-ethyl-1-methylurea is sourced from PubChem (CID 20580792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).