ethane;N-[4-[2-[(4-ethylsulfinylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide

C24H33N5O3S2 — CID 144628540

About ethane;N-[4-[2-[(4-ethylsulfinylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide

ethane;N-[4-[2-[(4-ethylsulfinylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide (PubChem CID 144628540) has the molecular formula C24H33N5O3S2 and a molecular weight of 503.69 g/mol. Its IUPAC name is ethane;N-[4-[2-[(4-ethylsulfinylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: ethane;N-[4-[2-[(4-ethylsulfinylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide
• PubChem CID: 144628540
• Molecular Formula: C24H33N5O3S2
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.20
• IUPAC Name: ethane;N-[4-[2-[(4-ethylsulfinylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide
• SMILES: CC.CCS(=O)N1CCN(Cc2cc3c(=O)n(C)cc(-c4ccnc(NC(C)=O)c4)c3s2)CC1
• InChI: InChI=1S/C22H27N5O3S2.C2H6/c1-4-32(30)27-9-7-26(8-10-27)13-17-12-18-21(31-17)19(14-25(3)22(18)29)16-5-6-23-20(11-16)24-15(2)28;1-2/h5-6,11-12,14H,4,7-10,13H2,1-3H3,(H,23,24,28);1-2H3
• InChIKey: RUILVHQYPXUEPK-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-[2-[(4-ethylsulfinylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?

The IUPAC name of ethane;N-[4-[2-[(4-ethylsulfinylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide (CID 144628540) is ethane;N-[4-[2-[(4-ethylsulfinylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide.

What is the SMILES notation for ethane;N-[4-[2-[(4-ethylsulfinylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?

The canonical SMILES for ethane;N-[4-[2-[(4-ethylsulfinylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide is CC.CCS(=O)N1CCN(Cc2cc3c(=O)n(C)cc(-c4ccnc(NC(C)=O)c4)c3s2)CC1.

What is the InChIKey of ethane;N-[4-[2-[(4-ethylsulfinylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?

The InChIKey is RUILVHQYPXUEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S2.C2H6/c1-4-32(30)27-9-7-26(8-10-27)13-17-12-18-21(31-17)19(14-25(3)22(18)29)16-5-6-23-20(11-16)24-15(2)28;1-2/h5-6,11-12,14H,4,7-10,13H2,1-3H3,(H,23,24,28);1-2H3.

What are the key properties of ethane;N-[4-[2-[(4-ethylsulfinylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?

ethane;N-[4-[2-[(4-ethylsulfinylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide has a molecular weight of 503.69 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[4-[2-[(4-ethylsulfinylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 144628540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).