1-(2-cyclobutylideneethyl)-2-nitrosobenzene;5-[(3-fluorophenyl)methyl]-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methanamine

C29H34FN5OS — CID 153377667

IUPAC1-(2-cyclobutylideneethyl)-2-nitrosobenzene;5-[(3-fluorophenyl)methyl]-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methanamine
SMILESCN.CNc1sc2c(c1C#N)CN(Cc1cccc(F)c1)CC2.O=Nc1ccccc1CC=C1CCC1
InChIInChI=1S/C16H16FN3S.C12H13NO.CH5N/c1-19-16-13(8-18)14-10-20(6-5-15(14)21-16)9-11-3-2-4-12(17)7-11;14-13-12-7-2-1-6-11(12)9-8-10-4-3-5-10;1-2/h2-4,7,19H,5-6,9-10H2,1H3;1-2,6-8H,3-5,9H2;2H2,1H3
InChIKeyKFIOZOABANPUAL-UHFFFAOYSA-N
MW519.69 g/mol
LogP6.67
Rot. Bonds6

About 1-(2-cyclobutylideneethyl)-2-nitrosobenzene;5-[(3-fluorophenyl)methyl]-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methanamine

1-(2-cyclobutylideneethyl)-2-nitrosobenzene;5-[(3-fluorophenyl)methyl]-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methanamine (PubChem CID 153377667) has the molecular formula C29H34FN5OS and a molecular weight of 519.69 g/mol. Its IUPAC name is 1-(2-cyclobutylideneethyl)-2-nitrosobenzene;5-[(3-fluorophenyl)methyl]-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methanamine.

Molecular Properties

Compound Name1-(2-cyclobutylideneethyl)-2-nitrosobenzene;5-[(3-fluorophenyl)methyl]-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methanamine
PubChem CID153377667
Molecular FormulaC29H34FN5OS
Molecular Weight519.69 g/mol
Exact Mass519.25
IUPAC Name1-(2-cyclobutylideneethyl)-2-nitrosobenzene;5-[(3-fluorophenyl)methyl]-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methanamine
SMILESCN.CNc1sc2c(c1C#N)CN(Cc1cccc(F)c1)CC2.O=Nc1ccccc1CC=C1CCC1
InChIInChI=1S/C16H16FN3S.C12H13NO.CH5N/c1-19-16-13(8-18)14-10-20(6-5-15(14)21-16)9-11-3-2-4-12(17)7-11;14-13-12-7-2-1-6-11(12)9-8-10-4-3-5-10;1-2/h2-4,7,19H,5-6,9-10H2,1H3;1-2,6-8H,3-5,9H2;2H2,1H3
InChIKeyKFIOZOABANPUAL-UHFFFAOYSA-N
XLogP6.67
TPSA94.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(3-cyano-4-methylsulfanylphenyl)acetamide
CID 167297861
2-(2-chloro-5-methoxyphenyl)-N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide
CID 146279856
5-[(3-fluorophenyl)methyl]-6-methyl-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile
CID 146285716
N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide
CID 146864182
N-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide
CID 167297891
6-[(2,5-dichlorophenyl)methyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 167297921
N-[3-cyano-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide
CID 167297884
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-chloropropanamide
CID 71300009
2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017935
(Z)-2-[1-[(3-fluorophenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)but-2-enenitrile
CID 146285714
6-benzyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 23972798
5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 82369248

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclobutylideneethyl)-2-nitrosobenzene;5-[(3-fluorophenyl)methyl]-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methanamine?
The IUPAC name of 1-(2-cyclobutylideneethyl)-2-nitrosobenzene;5-[(3-fluorophenyl)methyl]-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methanamine (CID 153377667) is 1-(2-cyclobutylideneethyl)-2-nitrosobenzene;5-[(3-fluorophenyl)methyl]-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methanamine.
What is the SMILES notation for 1-(2-cyclobutylideneethyl)-2-nitrosobenzene;5-[(3-fluorophenyl)methyl]-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methanamine?
The canonical SMILES for 1-(2-cyclobutylideneethyl)-2-nitrosobenzene;5-[(3-fluorophenyl)methyl]-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methanamine is CN.CNc1sc2c(c1C#N)CN(Cc1cccc(F)c1)CC2.O=Nc1ccccc1CC=C1CCC1.
What is the InChIKey of 1-(2-cyclobutylideneethyl)-2-nitrosobenzene;5-[(3-fluorophenyl)methyl]-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methanamine?
The InChIKey is KFIOZOABANPUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3S.C12H13NO.CH5N/c1-19-16-13(8-18)14-10-20(6-5-15(14)21-16)9-11-3-2-4-12(17)7-11;14-13-12-7-2-1-6-11(12)9-8-10-4-3-5-10;1-2/h2-4,7,19H,5-6,9-10H2,1H3;1-2,6-8H,3-5,9H2;2H2,1H3.
What are the key properties of 1-(2-cyclobutylideneethyl)-2-nitrosobenzene;5-[(3-fluorophenyl)methyl]-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methanamine?
1-(2-cyclobutylideneethyl)-2-nitrosobenzene;5-[(3-fluorophenyl)methyl]-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methanamine has a molecular weight of 519.69 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclobutylideneethyl)-2-nitrosobenzene;5-[(3-fluorophenyl)methyl]-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methanamine is sourced from PubChem (CID 153377667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).