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

C27H26N4O6S — CID 15989024

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
SMILESCc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3sccc32)c(C)c1
InChIInChI=1S/C27H26N4O6S/c1-16-3-5-19(17(2)11-16)29-24(33)14-31-20-8-10-38-25(20)26(34)30(27(31)35)9-7-23(32)28-13-18-4-6-21-22(12-18)37-15-36-21/h3-6,8,10-12H,7,9,13-15H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyYUNCFVLKGKEPCT-UHFFFAOYSA-N
MW534.59 g/mol
LogP2.92
Rot. Bonds8

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

N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide (PubChem CID 15989024) has the molecular formula C27H26N4O6S and a molecular weight of 534.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
PubChem CID15989024
Molecular FormulaC27H26N4O6S
Molecular Weight534.59 g/mol
Exact Mass534.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
SMILESCc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3sccc32)c(C)c1
InChIInChI=1S/C27H26N4O6S/c1-16-3-5-19(17(2)11-16)29-24(33)14-31-20-8-10-38-25(20)26(34)30(27(31)35)9-7-23(32)28-13-18-4-6-21-22(12-18)37-15-36-21/h3-6,8,10-12H,7,9,13-15H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyYUNCFVLKGKEPCT-UHFFFAOYSA-N
XLogP2.92
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1-{[(3-Methoxyphenyl)carbamoyl]methyl}-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL)-N-(2-phenylethyl)acetamide
CID 15989132
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-4-{1-[(2-cyanophenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL}butanamide
CID 15989047
3-{3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl}thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 3236531
3-{4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl}thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 3243630
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-oxo-2-thioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)pentanamide
CID 3707602
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)acetamide
CID 6619110
6-(2,4-diketo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-piperonyl-hexanamide
CID 11957285
4-{[1-({[(2,3-dimethoxyphenyl)methyl]carbamoyl}methyl)-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl]methyl}-N-propylcyclohexane-1-carboxamide
CID 15988498
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-3-{1-[(2-fluorophenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL}propanamide
CID 15989000
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-3-(1-{[(2-methylphenyl)carbamoyl]methyl}-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL)propanamide
CID 15989020
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-3-(1-{[(5-chloro-2-methylphenyl)carbamoyl]methyl}-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL)propanamide
CID 15989022
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{5,6-dimethyl-2,4-dioxo-3-phenyl-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-1-yl}acetamide
CID 15989050

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(2,4-dimethylanilino)-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-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide (CID 15989024) is N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(2,4-dimethylanilino)-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-(2,4-dimethylanilino)-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-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide is Cc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3sccc32)c(C)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?
The InChIKey is YUNCFVLKGKEPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O6S/c1-16-3-5-19(17(2)11-16)29-24(33)14-31-20-8-10-38-25(20)26(34)30(27(31)35)9-7-23(32)28-13-18-4-6-21-22(12-18)37-15-36-21/h3-6,8,10-12H,7,9,13-15H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide has a molecular weight of 534.59 g/mol, XLogP of 2.92, 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-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 15989024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).