N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide

C26H23ClN4O6S — CID 15989022

About N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide (PubChem CID 15989022) has the molecular formula C26H23ClN4O6S and a molecular weight of 555.01 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
• PubChem CID: 15989022
• Molecular Formula: C26H23ClN4O6S
• Molecular Weight: 555.01 g/mol
• Exact Mass: 554.10
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21
• InChI: InChI=1S/C26H23ClN4O6S/c1-15-2-4-17(27)11-18(15)29-23(33)13-31-19-7-9-38-24(19)25(34)30(26(31)35)8-6-22(32)28-12-16-3-5-20-21(10-16)37-14-36-20/h2-5,7,9-11H,6,8,12-14H2,1H3,(H,28,32)(H,29,33)
• InChIKey: XOBTTXVMEDVVDR-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.01
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide (CID 15989022) is N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide is Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?

The InChIKey is XOBTTXVMEDVVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O6S/c1-15-2-4-17(27)11-18(15)29-23(33)13-31-19-7-9-38-24(19)25(34)30(26(31)35)8-6-22(32)28-12-16-3-5-20-21(10-16)37-14-36-20/h2-5,7,9-11H,6,8,12-14H2,1H3,(H,28,32)(H,29,33).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?

N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide has a molecular weight of 555.01 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 15989022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).