N-(aminomethylidene)-2-(2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl)-N'-methylbenzenecarboximidamide;buta-1,3-diene

C21H25ClN4S — CID 156810286

IUPACN-(aminomethylidene)-2-(2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl)-N'-methylbenzenecarboximidamide;buta-1,3-diene
SMILESC/N=C(\N=C\N)c1ccccc1C1CN(C)Cc2sc(Cl)cc21.C=CC=C
InChIInChI=1S/C17H19ClN4S.C4H6/c1-20-17(21-10-19)12-6-4-3-5-11(12)14-8-22(2)9-15-13(14)7-16(18)23-15;1-3-4-2/h3-7,10,14H,8-9H2,1-2H3,(H2,19,20,21);3-4H,1-2H2
InChIKeyFOYQGAVCYUNUOH-UHFFFAOYSA-N
MW400.98 g/mol
LogP4.70
Rot. Bonds3

About N-(aminomethylidene)-2-(2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl)-N'-methylbenzenecarboximidamide;buta-1,3-diene

N-(aminomethylidene)-2-(2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl)-N'-methylbenzenecarboximidamide;buta-1,3-diene (PubChem CID 156810286) has the molecular formula C21H25ClN4S and a molecular weight of 400.98 g/mol. Its IUPAC name is N-(aminomethylidene)-2-(2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl)-N'-methylbenzenecarboximidamide;buta-1,3-diene.

Molecular Properties

Compound NameN-(aminomethylidene)-2-(2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl)-N'-methylbenzenecarboximidamide;buta-1,3-diene
PubChem CID156810286
Molecular FormulaC21H25ClN4S
Molecular Weight400.98 g/mol
Exact Mass400.15
IUPAC NameN-(aminomethylidene)-2-(2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl)-N'-methylbenzenecarboximidamide;buta-1,3-diene
SMILESC/N=C(\N=C\N)c1ccccc1C1CN(C)Cc2sc(Cl)cc21.C=CC=C
InChIInChI=1S/C17H19ClN4S.C4H6/c1-20-17(21-10-19)12-6-4-3-5-11(12)14-8-22(2)9-15-13(14)7-16(18)23-15;1-3-4-2/h3-7,10,14H,8-9H2,1-2H3,(H2,19,20,21);3-4H,1-2H2
InChIKeyFOYQGAVCYUNUOH-UHFFFAOYSA-N
XLogP4.70
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.98
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

buta-1,3-diene;2-chloro-6-methyl-4-[2-(4-methyl-1,3-thiazol-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 156810204
2-chloro-6-methyl-4-[2-(1,2-thiazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 156810232
buta-1,3-diene;2-chloro-4-[2-(2-chloro-3-pyridinyl)thiophen-3-yl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 156810308
bis(buta-1,3-diene);2-chloro-4-[2-(2-chloro-3-pyridinyl)phenyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine
CID 156810119
2-chloro-4-(3,4-dimethoxyphenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride
CID 21162131
1-[(4S)-2-chloro-4-(2-ethylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155140849
1-[(4R)-2-chloro-4-[2-(1-methylpyrazol-3-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 166675630
1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155140667
(4R)-2-chloro-6-ethylsulfonyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 164785836
1-[(4R)-2-chloro-4-[2-(2,6-dimethyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 156810553
N'-(methyliminomethyl)-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]benzenecarboximidamide
CID 156810337
1-[2-chloro-4-[2-(1-methylpyrazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 169069523

Frequently Asked Questions

What is the IUPAC name of N-(aminomethylidene)-2-(2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl)-N'-methylbenzenecarboximidamide;buta-1,3-diene?
The IUPAC name of N-(aminomethylidene)-2-(2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl)-N'-methylbenzenecarboximidamide;buta-1,3-diene (CID 156810286) is N-(aminomethylidene)-2-(2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl)-N'-methylbenzenecarboximidamide;buta-1,3-diene.
What is the SMILES notation for N-(aminomethylidene)-2-(2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl)-N'-methylbenzenecarboximidamide;buta-1,3-diene?
The canonical SMILES for N-(aminomethylidene)-2-(2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl)-N'-methylbenzenecarboximidamide;buta-1,3-diene is C/N=C(\N=C\N)c1ccccc1C1CN(C)Cc2sc(Cl)cc21.C=CC=C.
What is the InChIKey of N-(aminomethylidene)-2-(2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl)-N'-methylbenzenecarboximidamide;buta-1,3-diene?
The InChIKey is FOYQGAVCYUNUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4S.C4H6/c1-20-17(21-10-19)12-6-4-3-5-11(12)14-8-22(2)9-15-13(14)7-16(18)23-15;1-3-4-2/h3-7,10,14H,8-9H2,1-2H3,(H2,19,20,21);3-4H,1-2H2.
What are the key properties of N-(aminomethylidene)-2-(2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl)-N'-methylbenzenecarboximidamide;buta-1,3-diene?
N-(aminomethylidene)-2-(2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl)-N'-methylbenzenecarboximidamide;buta-1,3-diene has a molecular weight of 400.98 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-2-(2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl)-N'-methylbenzenecarboximidamide;buta-1,3-diene is sourced from PubChem (CID 156810286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).