(5-chlorothiophen-2-yl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium

C17H19ClN3O2S2+ — CID 9172033

IUPAC(5-chlorothiophen-2-yl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium
SMILESCCOC(=O)c1cc(C#N)c(=S)n(C[NH+](C)Cc2ccc(Cl)s2)c1C
InChIInChI=1S/C17H18ClN3O2S2/c1-4-23-17(22)14-7-12(8-19)16(24)21(11(14)2)10-20(3)9-13-5-6-15(18)25-13/h5-7H,4,9-10H2,1-3H3/p+1
InChIKeyROFVBEFZWWNPJP-UHFFFAOYSA-O
MW396.95 g/mol
LogP2.96
Rot. Bonds6

About (5-chlorothiophen-2-yl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium

(5-chlorothiophen-2-yl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium (PubChem CID 9172033) has the molecular formula C17H19ClN3O2S2+ and a molecular weight of 396.95 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium
PubChem CID9172033
Molecular FormulaC17H19ClN3O2S2+
Molecular Weight396.95 g/mol
Exact Mass396.06
IUPAC Name(5-chlorothiophen-2-yl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium
SMILESCCOC(=O)c1cc(C#N)c(=S)n(C[NH+](C)Cc2ccc(Cl)s2)c1C
InChIInChI=1S/C17H18ClN3O2S2/c1-4-23-17(22)14-7-12(8-19)16(24)21(11(14)2)10-20(3)9-13-5-6-15(18)25-13/h5-7H,4,9-10H2,1-3H3/p+1
InChIKeyROFVBEFZWWNPJP-UHFFFAOYSA-O
XLogP2.96
TPSA59.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.95
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-chlorothiophen-2-yl)methyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-prop-2-enylazanium
CID 8554509
ethyl 6-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8554510
ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate
CID 9170926
ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate
CID 9170933
Ethyl 1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-cyano-2-methyl-6-sulfanylidenepyridine-3-carboxylate
CID 9172034
ethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18087118
ethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18103305
ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18190540
ethyl 6-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24446572
ethyl (4R)-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39912397
ethyl (4S)-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39912399
ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42916800

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium (CID 9172033) is (5-chlorothiophen-2-yl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium is CCOC(=O)c1cc(C#N)c(=S)n(C[NH+](C)Cc2ccc(Cl)s2)c1C.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium?
The InChIKey is ROFVBEFZWWNPJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18ClN3O2S2/c1-4-23-17(22)14-7-12(8-19)16(24)21(11(14)2)10-20(3)9-13-5-6-15(18)25-13/h5-7H,4,9-10H2,1-3H3/p+1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium?
(5-chlorothiophen-2-yl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium has a molecular weight of 396.95 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium is sourced from PubChem (CID 9172033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).