[5-[(2-methoxyphenyl)carbamoyl]-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium

C24H28N4O3S2 — CID 135549485

IUPAC[5-[(2-methoxyphenyl)carbamoyl]-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium
SMILESCOc1ccccc1NC(=O)C1=C(C)NC(=S)C(=C=[N-])C1c1cccs1.C[NH+]1CCOCC1
InChIInChI=1S/C19H16N3O2S2.C5H11NO/c1-11-16(18(23)22-13-6-3-4-7-14(13)24-2)17(15-8-5-9-26-15)12(10-20)19(25)21-11;1-6-2-4-7-5-3-6/h3-9,17H,1-2H3,(H,21,25)(H,22,23);2-5H2,1H3/q-1;/p+1
InChIKeyGSDDYWPFBIMBIR-UHFFFAOYSA-O
MW484.65 g/mol
LogP2.38
Rot. Bonds4

About [5-[(2-methoxyphenyl)carbamoyl]-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium

[5-[(2-methoxyphenyl)carbamoyl]-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium (PubChem CID 135549485) has the molecular formula C24H28N4O3S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is [5-[(2-methoxyphenyl)carbamoyl]-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium.

Molecular Properties

Compound Name[5-[(2-methoxyphenyl)carbamoyl]-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium
PubChem CID135549485
Molecular FormulaC24H28N4O3S2
Molecular Weight484.65 g/mol
Exact Mass484.16
IUPAC Name[5-[(2-methoxyphenyl)carbamoyl]-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium
SMILESCOc1ccccc1NC(=O)C1=C(C)NC(=S)C(=C=[N-])C1c1cccs1.C[NH+]1CCOCC1
InChIInChI=1S/C19H16N3O2S2.C5H11NO/c1-11-16(18(23)22-13-6-3-4-7-14(13)24-2)17(15-8-5-9-26-15)12(10-20)19(25)21-11;1-6-2-4-7-5-3-6/h3-9,17H,1-2H3,(H,21,25)(H,22,23);2-5H2,1H3/q-1;/p+1
InChIKeyGSDDYWPFBIMBIR-UHFFFAOYSA-O
XLogP2.38
TPSA86.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4R)-N-(2-methoxyphenyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 695871
(6R)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxamide
CID 30201744
(4R)-N-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989846
(4R)-N-(2-methoxyphenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 6990215
(4R)-6-methyl-N-(2-methylphenyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 749494
4-[[2-[[(4R)-3-cyano-5-[(2-methoxyphenyl)carbamoyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 92534655
4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879375
4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23966093
N-(2-methoxyphenyl)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2921555
(7R)-2-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712416
(4R)-4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 980702
(4R)-N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989767

Frequently Asked Questions

What is the IUPAC name of [5-[(2-methoxyphenyl)carbamoyl]-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium?
The IUPAC name of [5-[(2-methoxyphenyl)carbamoyl]-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium (CID 135549485) is [5-[(2-methoxyphenyl)carbamoyl]-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium.
What is the SMILES notation for [5-[(2-methoxyphenyl)carbamoyl]-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium?
The canonical SMILES for [5-[(2-methoxyphenyl)carbamoyl]-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium is COc1ccccc1NC(=O)C1=C(C)NC(=S)C(=C=[N-])C1c1cccs1.C[NH+]1CCOCC1.
What is the InChIKey of [5-[(2-methoxyphenyl)carbamoyl]-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium?
The InChIKey is GSDDYWPFBIMBIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16N3O2S2.C5H11NO/c1-11-16(18(23)22-13-6-3-4-7-14(13)24-2)17(15-8-5-9-26-15)12(10-20)19(25)21-11;1-6-2-4-7-5-3-6/h3-9,17H,1-2H3,(H,21,25)(H,22,23);2-5H2,1H3/q-1;/p+1.
What are the key properties of [5-[(2-methoxyphenyl)carbamoyl]-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium?
[5-[(2-methoxyphenyl)carbamoyl]-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium has a molecular weight of 484.65 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methoxyphenyl)carbamoyl]-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium is sourced from PubChem (CID 135549485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).