6-methyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide

C16H17N4O3S+ — CID 6944680

IUPAC6-methyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
SMILESC[NH+]1CCc2c(sc(N=Cc3cccc([N+](=O)[O-])c3)c2C(N)=O)C1
InChIInChI=1S/C16H16N4O3S/c1-19-6-5-12-13(9-19)24-16(14(12)15(17)21)18-8-10-3-2-4-11(7-10)20(22)23/h2-4,7-8H,5-6,9H2,1H3,(H2,17,21)/p+1
InChIKeyJZXLDHQIXRDTHP-UHFFFAOYSA-O
MW345.40 g/mol
LogP1.08
Rot. Bonds4

About 6-methyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide

6-methyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide (PubChem CID 6944680) has the molecular formula C16H17N4O3S+ and a molecular weight of 345.40 g/mol. Its IUPAC name is 6-methyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide.

Molecular Properties

Compound Name6-methyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
PubChem CID6944680
Molecular FormulaC16H17N4O3S+
Molecular Weight345.40 g/mol
Exact Mass345.10
IUPAC Name6-methyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
SMILESC[NH+]1CCc2c(sc(N=Cc3cccc([N+](=O)[O-])c3)c2C(N)=O)C1
InChIInChI=1S/C16H16N4O3S/c1-19-6-5-12-13(9-19)24-16(14(12)15(17)21)18-8-10-3-2-4-11(7-10)20(22)23/h2-4,7-8H,5-6,9H2,1H3,(H2,17,21)/p+1
InChIKeyJZXLDHQIXRDTHP-UHFFFAOYSA-O
XLogP1.08
TPSA103.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 50883739
(6S)-N-(4-bromophenyl)-6-tert-butyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 98167379
(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126096995
5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine
CID 117059660
3-[(3-nitrophenyl)methylideneamino]benzoic acid
CID 961392
tert-butyl 2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 135841908
2,4-diiodo-6-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]phenolate
CID 5123224
2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17176198
(5R)-11-methyl-5-(3-nitrophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6956209
N-[(3-nitrophenyl)methylideneamino]propan-2-imine
CID 778583
2-[(4-benzoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7095772
N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-nitrophenyl)methanimine
CID 126045222

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The IUPAC name of 6-methyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide (CID 6944680) is 6-methyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide.
What is the SMILES notation for 6-methyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The canonical SMILES for 6-methyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide is C[NH+]1CCc2c(sc(N=Cc3cccc([N+](=O)[O-])c3)c2C(N)=O)C1.
What is the InChIKey of 6-methyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The InChIKey is JZXLDHQIXRDTHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16N4O3S/c1-19-6-5-12-13(9-19)24-16(14(12)15(17)21)18-8-10-3-2-4-11(7-10)20(22)23/h2-4,7-8H,5-6,9H2,1H3,(H2,17,21)/p+1.
What are the key properties of 6-methyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
6-methyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide is sourced from PubChem (CID 6944680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).