4-amino-2-anilino-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-3-carbonitrile

C21H18N4OS — CID 23945009

IUPAC4-amino-2-anilino-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-3-carbonitrile
SMILESN#Cc1c(Nc2ccccc2)sc(C(=O)N2CCc3ccccc3C2)c1N
InChIInChI=1S/C21H18N4OS/c22-12-17-18(23)19(27-20(17)24-16-8-2-1-3-9-16)21(26)25-11-10-14-6-4-5-7-15(14)13-25/h1-9,24H,10-11,13,23H2
InChIKeyKFPIIVNOHZWQOP-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.14
Rot. Bonds3

About 4-amino-2-anilino-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-3-carbonitrile

4-amino-2-anilino-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-3-carbonitrile (PubChem CID 23945009) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 4-amino-2-anilino-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-anilino-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-3-carbonitrile
PubChem CID23945009
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name4-amino-2-anilino-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-3-carbonitrile
SMILESN#Cc1c(Nc2ccccc2)sc(C(=O)N2CCc3ccccc3C2)c1N
InChIInChI=1S/C21H18N4OS/c22-12-17-18(23)19(27-20(17)24-16-8-2-1-3-9-16)21(26)25-11-10-14-6-4-5-7-15(14)13-25/h1-9,24H,10-11,13,23H2
InChIKeyKFPIIVNOHZWQOP-UHFFFAOYSA-N
XLogP4.14
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_B(12)', 'substructure': 'N/A'}

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Related Compounds

(5-anilinopyrazin-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109284050
(4-anilino-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109213775
1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897012
[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 116668339
3,4-dihydro-1H-isoquinolin-2-yl-(4-hydrazinylphenyl)methanone
CID 62249019
4-amino-5-benzoyl-2-(2-cyanoanilino)thiophene-3-carbonitrile
CID 4275802
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 17018926
(5-aminothiadiazol-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 117214807
methyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate
CID 35184726
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
CID 25345774
[4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 19261302

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-anilino-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-2-anilino-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-3-carbonitrile (CID 23945009) is 4-amino-2-anilino-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-2-anilino-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-2-anilino-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-3-carbonitrile is N#Cc1c(Nc2ccccc2)sc(C(=O)N2CCc3ccccc3C2)c1N.
What is the InChIKey of 4-amino-2-anilino-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-3-carbonitrile?
The InChIKey is KFPIIVNOHZWQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c22-12-17-18(23)19(27-20(17)24-16-8-2-1-3-9-16)21(26)25-11-10-14-6-4-5-7-15(14)13-25/h1-9,24H,10-11,13,23H2.
What are the key properties of 4-amino-2-anilino-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-3-carbonitrile?
4-amino-2-anilino-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-3-carbonitrile has a molecular weight of 374.47 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-anilino-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-3-carbonitrile is sourced from PubChem (CID 23945009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).