N-(1,3-benzodioxol-5-ylmethyl)-6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide

C20H21N3O5S — CID 11957285

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide
SMILESO=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N3O5S/c24-17(21-11-13-5-6-15-16(10-13)28-12-27-15)4-2-1-3-8-23-19(25)18-14(7-9-29-18)22-20(23)26/h5-7,9-10H,1-4,8,11-12H2,(H,21,24)(H,22,26)
InChIKeyQUUSERLLSNQWDK-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.36
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide

N-(1,3-benzodioxol-5-ylmethyl)-6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide (PubChem CID 11957285) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide
PubChem CID11957285
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide
SMILESO=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N3O5S/c24-17(21-11-13-5-6-15-16(10-13)28-12-27-15)4-2-1-3-8-23-19(25)18-14(7-9-29-18)22-20(23)26/h5-7,9-10H,1-4,8,11-12H2,(H,21,24)(H,22,26)
InChIKeyQUUSERLLSNQWDK-UHFFFAOYSA-N
XLogP2.36
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxybenzyl)-2-thioxo-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one
CID 4670836
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
2-(1,3-Benzodioxol-5-yl)-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
CID 660488
3-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-(2-methoxybenzyl)propanamide
CID 3235634
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
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide (CID 11957285) is N-(1,3-benzodioxol-5-ylmethyl)-6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide is O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide?
The InChIKey is QUUSERLLSNQWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c24-17(21-11-13-5-6-15-16(10-13)28-12-27-15)4-2-1-3-8-23-19(25)18-14(7-9-29-18)22-20(23)26/h5-7,9-10H,1-4,8,11-12H2,(H,21,24)(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide has a molecular weight of 415.47 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide is sourced from PubChem (CID 11957285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).