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

C26H24N4O6S — CID 15989020

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
SMILESCc1ccccc1NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21
InChIInChI=1S/C26H24N4O6S/c1-16-4-2-3-5-18(16)28-23(32)14-30-19-9-11-37-24(19)25(33)29(26(30)34)10-8-22(31)27-13-17-6-7-20-21(12-17)36-15-35-20/h2-7,9,11-12H,8,10,13-15H2,1H3,(H,27,31)(H,28,32)
InChIKeyGPFKMYOOOQAZIG-UHFFFAOYSA-N
MW520.57 g/mol
LogP2.61
Rot. Bonds8

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

N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide (PubChem CID 15989020) has the molecular formula C26H24N4O6S and a molecular weight of 520.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
PubChem CID15989020
Molecular FormulaC26H24N4O6S
Molecular Weight520.57 g/mol
Exact Mass520.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
SMILESCc1ccccc1NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21
InChIInChI=1S/C26H24N4O6S/c1-16-4-2-3-5-18(16)28-23(32)14-30-19-9-11-37-24(19)25(33)29(26(30)34)10-8-22(31)27-13-17-6-7-20-21(12-17)36-15-35-20/h2-7,9,11-12H,8,10,13-15H2,1H3,(H,27,31)(H,28,32)
InChIKeyGPFKMYOOOQAZIG-UHFFFAOYSA-N
XLogP2.61
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(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-(2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide (CID 15989020) is N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(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-(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-(2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide is Cc1ccccc1NC(=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-(2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?
The InChIKey is GPFKMYOOOQAZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6S/c1-16-4-2-3-5-18(16)28-23(32)14-30-19-9-11-37-24(19)25(33)29(26(30)34)10-8-22(31)27-13-17-6-7-20-21(12-17)36-15-35-20/h2-7,9,11-12H,8,10,13-15H2,1H3,(H,27,31)(H,28,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide has a molecular weight of 520.57 g/mol, XLogP of 2.61, 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-(2-methylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 15989020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).