azepan-1-ium;[5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyridin-3-ylidene]methylideneazanide

C20H27N3O3S — CID 135699568

IUPACazepan-1-ium;[5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyridin-3-ylidene]methylideneazanide
SMILESC1CCC[NH2+]CC1.CCOC(=O)C1=C(C)NC(=S)C(=C=[N-])C1c1ccco1
InChIInChI=1S/C14H13N2O3S.C6H13N/c1-3-18-14(17)11-8(2)16-13(20)9(7-15)12(11)10-5-4-6-19-10;1-2-4-6-7-5-3-1/h4-6,12H,3H2,1-2H3,(H,16,20);7H,1-6H2/q-1;/p+1
InChIKeyPRFAOBDFYOOJNF-UHFFFAOYSA-O
MW389.52 g/mol
LogP2.42
Rot. Bonds3

About azepan-1-ium;[5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyridin-3-ylidene]methylideneazanide

azepan-1-ium;[5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyridin-3-ylidene]methylideneazanide (PubChem CID 135699568) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is azepan-1-ium;[5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyridin-3-ylidene]methylideneazanide.

Molecular Properties

Compound Nameazepan-1-ium;[5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyridin-3-ylidene]methylideneazanide
PubChem CID135699568
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Nameazepan-1-ium;[5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyridin-3-ylidene]methylideneazanide
SMILESC1CCC[NH2+]CC1.CCOC(=O)C1=C(C)NC(=S)C(=C=[N-])C1c1ccco1
InChIInChI=1S/C14H13N2O3S.C6H13N/c1-3-18-14(17)11-8(2)16-13(20)9(7-15)12(11)10-5-4-6-19-10;1-2-4-6-7-5-3-1/h4-6,12H,3H2,1-2H3,(H,16,20);7H,1-6H2/q-1;/p+1
InChIKeyPRFAOBDFYOOJNF-UHFFFAOYSA-O
XLogP2.42
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl 5-acetyl-4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 102176360
5-O-ethyl 3-O-methyl (4S)-4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 748387
[4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-5-(trifluoromethoxycarbonyl)-1,4-dihydropyridin-3-ylidene]methylideneazanide;piperidin-1-ium
CID 135958603
diethyl 2-formyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13469467
propyl (4R)-4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7052989
ethyl 4-(furan-2-yl)-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 146364871
ethyl 4-(furan-2-yl)-2-methoxy-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 15306525
propyl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 15524546
propyl 4-(furan-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3128823
4-(furan-2-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 19856685
ethyl 6-[(2-cyclohexylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46606970
pentyl (4S)-4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7053020

Frequently Asked Questions

What is the IUPAC name of azepan-1-ium;[5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyridin-3-ylidene]methylideneazanide?
The IUPAC name of azepan-1-ium;[5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyridin-3-ylidene]methylideneazanide (CID 135699568) is azepan-1-ium;[5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyridin-3-ylidene]methylideneazanide.
What is the SMILES notation for azepan-1-ium;[5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyridin-3-ylidene]methylideneazanide?
The canonical SMILES for azepan-1-ium;[5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyridin-3-ylidene]methylideneazanide is C1CCC[NH2+]CC1.CCOC(=O)C1=C(C)NC(=S)C(=C=[N-])C1c1ccco1.
What is the InChIKey of azepan-1-ium;[5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyridin-3-ylidene]methylideneazanide?
The InChIKey is PRFAOBDFYOOJNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13N2O3S.C6H13N/c1-3-18-14(17)11-8(2)16-13(20)9(7-15)12(11)10-5-4-6-19-10;1-2-4-6-7-5-3-1/h4-6,12H,3H2,1-2H3,(H,16,20);7H,1-6H2/q-1;/p+1.
What are the key properties of azepan-1-ium;[5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyridin-3-ylidene]methylideneazanide?
azepan-1-ium;[5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyridin-3-ylidene]methylideneazanide has a molecular weight of 389.52 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-ium;[5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyridin-3-ylidene]methylideneazanide is sourced from PubChem (CID 135699568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).