4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indazol-3-yl)butan-1-one;1H-indazole-3-carboxylic acid;1-(1H-indazol-3-yl)pentan-1-one;2-isothiocyanato-4,5-dimethoxybenzonitrile;propan-1-amine

C54H58N12O8S2 — CID 158419124

IUPAC4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indazol-3-yl)butan-1-one;1H-indazole-3-carboxylic acid;1-(1H-indazol-3-yl)pentan-1-one;2-isothiocyanato-4,5-dimethoxybenzonitrile;propan-1-amine
SMILESCCCCC(=O)c1n[nH]c2ccccc12.CCCN.COc1cc(C#N)c(N=C=S)cc1OC.COc1cc2nc(=S)n(CCCC(=O)c3n[nH]c4ccccc34)c(N)c2cc1OC.O=C(O)c1n[nH]c2ccccc12
InChIInChI=1S/C21H21N5O3S.C12H14N2O.C10H8N2O2S.C8H6N2O2.C3H9N/c1-28-17-10-13-15(11-18(17)29-2)23-21(30)26(20(13)22)9-5-8-16(27)19-12-6-3-4-7-14(12)24-25-19;1-2-3-8-11(15)12-9-6-4-5-7-10(9)13-14-12;1-13-9-3-7(5-11)8(12-6-15)4-10(9)14-2;11-8(12)7-5-3-1-2-4-6(5)9-10-7;1-2-3-4/h3-4,6-7,10-11H,5,8-9,22H2,1-2H3,(H,24,25);4-7H,2-3,8H2,1H3,(H,13,14);3-4H,1-2H3;1-4H,(H,9,10)(H,11,12);2-4H2,1H3
InChIKeyMYPYOTWEGWLRPD-UHFFFAOYSA-N
MW1067.27 g/mol
LogP10.77
Rot. Bonds16

About 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indazol-3-yl)butan-1-one;1H-indazole-3-carboxylic acid;1-(1H-indazol-3-yl)pentan-1-one;2-isothiocyanato-4,5-dimethoxybenzonitrile;propan-1-amine

4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indazol-3-yl)butan-1-one;1H-indazole-3-carboxylic acid;1-(1H-indazol-3-yl)pentan-1-one;2-isothiocyanato-4,5-dimethoxybenzonitrile;propan-1-amine (PubChem CID 158419124) has the molecular formula C54H58N12O8S2 and a molecular weight of 1067.27 g/mol. Its IUPAC name is 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indazol-3-yl)butan-1-one;1H-indazole-3-carboxylic acid;1-(1H-indazol-3-yl)pentan-1-one;2-isothiocyanato-4,5-dimethoxybenzonitrile;propan-1-amine.

Molecular Properties

Compound Name4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indazol-3-yl)butan-1-one;1H-indazole-3-carboxylic acid;1-(1H-indazol-3-yl)pentan-1-one;2-isothiocyanato-4,5-dimethoxybenzonitrile;propan-1-amine
PubChem CID158419124
Molecular FormulaC54H58N12O8S2
Molecular Weight1067.27 g/mol
Exact Mass1066.39
IUPAC Name4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indazol-3-yl)butan-1-one;1H-indazole-3-carboxylic acid;1-(1H-indazol-3-yl)pentan-1-one;2-isothiocyanato-4,5-dimethoxybenzonitrile;propan-1-amine
SMILESCCCCC(=O)c1n[nH]c2ccccc12.CCCN.COc1cc(C#N)c(N=C=S)cc1OC.COc1cc2nc(=S)n(CCCC(=O)c3n[nH]c4ccccc34)c(N)c2cc1OC.O=C(O)c1n[nH]c2ccccc12
InChIInChI=1S/C21H21N5O3S.C12H14N2O.C10H8N2O2S.C8H6N2O2.C3H9N/c1-28-17-10-13-15(11-18(17)29-2)23-21(30)26(20(13)22)9-5-8-16(27)19-12-6-3-4-7-14(12)24-25-19;1-2-3-8-11(15)12-9-6-4-5-7-10(9)13-14-12;1-13-9-3-7(5-11)8(12-6-15)4-10(9)14-2;11-8(12)7-5-3-1-2-4-6(5)9-10-7;1-2-3-4/h3-4,6-7,10-11H,5,8-9,22H2,1-2H3,(H,24,25);4-7H,2-3,8H2,1H3,(H,13,14);3-4H,1-2H3;1-4H,(H,9,10)(H,11,12);2-4H2,1H3
InChIKeyMYPYOTWEGWLRPD-UHFFFAOYSA-N
XLogP10.77
TPSA300.41 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001067.27
LogP ≤ 510.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indazol-3-yl)butan-1-one;1H-indazole-3-carboxylic acid;1-(1H-indazol-3-yl)pentan-1-one;2-isothiocyanato-4,5-dimethoxybenzonitrile;propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indazol-3-yl)butan-1-one;1H-indazole-3-carboxylic acid;1-(1H-indazol-3-yl)pentan-1-one;2-isothiocyanato-4,5-dimethoxybenzonitrile;propan-1-amine?
The IUPAC name of 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indazol-3-yl)butan-1-one;1H-indazole-3-carboxylic acid;1-(1H-indazol-3-yl)pentan-1-one;2-isothiocyanato-4,5-dimethoxybenzonitrile;propan-1-amine (CID 158419124) is 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indazol-3-yl)butan-1-one;1H-indazole-3-carboxylic acid;1-(1H-indazol-3-yl)pentan-1-one;2-isothiocyanato-4,5-dimethoxybenzonitrile;propan-1-amine.
What is the SMILES notation for 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indazol-3-yl)butan-1-one;1H-indazole-3-carboxylic acid;1-(1H-indazol-3-yl)pentan-1-one;2-isothiocyanato-4,5-dimethoxybenzonitrile;propan-1-amine?
The canonical SMILES for 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indazol-3-yl)butan-1-one;1H-indazole-3-carboxylic acid;1-(1H-indazol-3-yl)pentan-1-one;2-isothiocyanato-4,5-dimethoxybenzonitrile;propan-1-amine is CCCCC(=O)c1n[nH]c2ccccc12.CCCN.COc1cc(C#N)c(N=C=S)cc1OC.COc1cc2nc(=S)n(CCCC(=O)c3n[nH]c4ccccc34)c(N)c2cc1OC.O=C(O)c1n[nH]c2ccccc12.
What is the InChIKey of 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indazol-3-yl)butan-1-one;1H-indazole-3-carboxylic acid;1-(1H-indazol-3-yl)pentan-1-one;2-isothiocyanato-4,5-dimethoxybenzonitrile;propan-1-amine?
The InChIKey is MYPYOTWEGWLRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S.C12H14N2O.C10H8N2O2S.C8H6N2O2.C3H9N/c1-28-17-10-13-15(11-18(17)29-2)23-21(30)26(20(13)22)9-5-8-16(27)19-12-6-3-4-7-14(12)24-25-19;1-2-3-8-11(15)12-9-6-4-5-7-10(9)13-14-12;1-13-9-3-7(5-11)8(12-6-15)4-10(9)14-2;11-8(12)7-5-3-1-2-4-6(5)9-10-7;1-2-3-4/h3-4,6-7,10-11H,5,8-9,22H2,1-2H3,(H,24,25);4-7H,2-3,8H2,1H3,(H,13,14);3-4H,1-2H3;1-4H,(H,9,10)(H,11,12);2-4H2,1H3.
What are the key properties of 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indazol-3-yl)butan-1-one;1H-indazole-3-carboxylic acid;1-(1H-indazol-3-yl)pentan-1-one;2-isothiocyanato-4,5-dimethoxybenzonitrile;propan-1-amine?
4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indazol-3-yl)butan-1-one;1H-indazole-3-carboxylic acid;1-(1H-indazol-3-yl)pentan-1-one;2-isothiocyanato-4,5-dimethoxybenzonitrile;propan-1-amine has a molecular weight of 1067.27 g/mol, XLogP of 10.77, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indazol-3-yl)butan-1-one;1H-indazole-3-carboxylic acid;1-(1H-indazol-3-yl)pentan-1-one;2-isothiocyanato-4,5-dimethoxybenzonitrile;propan-1-amine is sourced from PubChem (CID 158419124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).