N-(1,3-benzodioxol-5-ylmethyl)-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide

C19H19N3O4S2 — CID 3707602

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide
SMILESO=C(CCCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N3O4S2/c23-16(20-10-12-4-5-14-15(9-12)26-11-25-14)3-1-2-7-22-18(24)17-13(6-8-28-17)21-19(22)27/h4-6,8-9H,1-3,7,10-11H2,(H,20,23)(H,21,27)
InChIKeyDRJKQVBCCZPBQB-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.34
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide (PubChem CID 3707602) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide
PubChem CID3707602
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide
SMILESO=C(CCCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N3O4S2/c23-16(20-10-12-4-5-14-15(9-12)26-11-25-14)3-1-2-7-22-18(24)17-13(6-8-28-17)21-19(22)27/h4-6,8-9H,1-3,7,10-11H2,(H,20,23)(H,21,27)
InChIKeyDRJKQVBCCZPBQB-UHFFFAOYSA-N
XLogP3.34
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-{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-[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
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-[(2H-1,3-Benzodioxol-5-YL)methyl]-3-(1-{[(2,4-dimethylphenyl)carbamoyl]methyl}-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL)propanamide
CID 15989024
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-6-(1-{[(3-chlorophenyl)carbamoyl]methyl}-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL)hexanamide
CID 15989127

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide (CID 3707602) is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide is O=C(CCCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide?
The InChIKey is DRJKQVBCCZPBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c23-16(20-10-12-4-5-14-15(9-12)26-11-25-14)3-1-2-7-22-18(24)17-13(6-8-28-17)21-19(22)27/h4-6,8-9H,1-3,7,10-11H2,(H,20,23)(H,21,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide has a molecular weight of 417.51 g/mol, XLogP of 3.34, 7 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)-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide is sourced from PubChem (CID 3707602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).