N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chlorothiophen-2-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

C20H16ClN2O3S2+ — CID 135537800

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(5-chlorothiophen-2-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESOC(=C(C(=S)NCc1ccc2c(c1)OCO2)[n+]1ccccc1)c1ccc(Cl)s1
InChIInChI=1S/C20H15ClN2O3S2/c21-17-7-6-16(28-17)19(24)18(23-8-2-1-3-9-23)20(27)22-11-13-4-5-14-15(10-13)26-12-25-14/h1-10H,11-12H2,(H-,22,24,27)/p+1
InChIKeyRMUUGLCANQVMNZ-UHFFFAOYSA-O
MW431.95 g/mol
LogP4.42
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chlorothiophen-2-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chlorothiophen-2-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135537800) has the molecular formula C20H16ClN2O3S2+ and a molecular weight of 431.95 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chlorothiophen-2-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(5-chlorothiophen-2-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135537800
Molecular FormulaC20H16ClN2O3S2+
Molecular Weight431.95 g/mol
Exact Mass431.03
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(5-chlorothiophen-2-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESOC(=C(C(=S)NCc1ccc2c(c1)OCO2)[n+]1ccccc1)c1ccc(Cl)s1
InChIInChI=1S/C20H15ClN2O3S2/c21-17-7-6-16(28-17)19(24)18(23-8-2-1-3-9-23)20(27)22-11-13-4-5-14-15(10-13)26-12-25-14/h1-10H,11-12H2,(H-,22,24,27)/p+1
InChIKeyRMUUGLCANQVMNZ-UHFFFAOYSA-O
XLogP4.42
TPSA54.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 5109371
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea
CID 33410803
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111844292
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
CID 3666448
1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)urea
CID 33410773
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 136577303
1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8626665
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
(E)-3-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135954322
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chlorothiophen-2-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chlorothiophen-2-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135537800) is N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chlorothiophen-2-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chlorothiophen-2-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chlorothiophen-2-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is OC(=C(C(=S)NCc1ccc2c(c1)OCO2)[n+]1ccccc1)c1ccc(Cl)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chlorothiophen-2-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is RMUUGLCANQVMNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15ClN2O3S2/c21-17-7-6-16(28-17)19(24)18(23-8-2-1-3-9-23)20(27)22-11-13-4-5-14-15(10-13)26-12-25-14/h1-10H,11-12H2,(H-,22,24,27)/p+1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chlorothiophen-2-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chlorothiophen-2-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 431.95 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chlorothiophen-2-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135537800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).