N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

C26H23N3O4S2 — CID 4553929

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(SC(C)C(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C26H23N3O4S2/c1-3-11-29-25(31)22-19(18-7-5-4-6-8-18)14-34-24(22)28-26(29)35-16(2)23(30)27-13-17-9-10-20-21(12-17)33-15-32-20/h3-10,12,14,16H,1,11,13,15H2,2H3,(H,27,30)
InChIKeySQHZDLDRIMPJDR-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.84
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (PubChem CID 4553929) has the molecular formula C26H23N3O4S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
PubChem CID4553929
Molecular FormulaC26H23N3O4S2
Molecular Weight505.62 g/mol
Exact Mass505.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(SC(C)C(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C26H23N3O4S2/c1-3-11-29-25(31)22-19(18-7-5-4-6-8-18)14-34-24(22)28-26(29)35-16(2)23(30)27-13-17-9-10-20-21(12-17)33-15-32-20/h3-10,12,14,16H,1,11,13,15H2,2H3,(H,27,30)
InChIKeySQHZDLDRIMPJDR-UHFFFAOYSA-N
XLogP4.84
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2132733
5-(3,4-Dimethoxyphenyl)thieno[2,3-d]pyrimidin-4(1H)-one
CID 733738
3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 2077545
2-((3-allyl-5-(4-fluorophenyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide
CID 982618
2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
CID 631160
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 1082773
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 1085339
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)acetamide
CID 1192594
2-(1,3-Benzodioxol-5-ylmethylthio)-5-(2-furanyl)-3-prop-2-enyl-4-thieno[2,3-d]pyrimidinone
CID 1288186
5-[(1,3-Benzodioxol-5-ylcarbonyl)amino]-N~2~,N~2~-diethyl-3-methyl-2,4-thiophenedicarboxamide
CID 1358420
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2085274
N-(1,3-benzodioxol-5-ylmethyl)-2-{[3-(3-ethoxypropyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetamide
CID 2120573

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (CID 4553929) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is C=CCn1c(SC(C)C(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is SQHZDLDRIMPJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S2/c1-3-11-29-25(31)22-19(18-7-5-4-6-8-18)14-34-24(22)28-26(29)35-16(2)23(30)27-13-17-9-10-20-21(12-17)33-15-32-20/h3-10,12,14,16H,1,11,13,15H2,2H3,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 505.62 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 4553929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).