N-(4-ethoxyphenyl)-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C31H32N2O6S — CID 4207349

IUPACN-(4-ethoxyphenyl)-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCc3cc(OC)c(OC)cc3C2COc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C31H32N2O6S/c1-5-37-22-8-6-21(7-9-22)32-31(40)33-13-12-20-15-28(35-3)29(36-4)17-25(20)26(33)18-38-23-10-11-24-19(2)14-30(34)39-27(24)16-23/h6-11,14-17,26H,5,12-13,18H2,1-4H3,(H,32,40)
InChIKeyVXJZEXIJLKPQDR-UHFFFAOYSA-N
MW560.67 g/mol
LogP5.89
Rot. Bonds8

About N-(4-ethoxyphenyl)-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-(4-ethoxyphenyl)-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 4207349) has the molecular formula C31H32N2O6S and a molecular weight of 560.67 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID4207349
Molecular FormulaC31H32N2O6S
Molecular Weight560.67 g/mol
Exact Mass560.20
IUPAC NameN-(4-ethoxyphenyl)-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCc3cc(OC)c(OC)cc3C2COc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C31H32N2O6S/c1-5-37-22-8-6-21(7-9-22)32-31(40)33-13-12-20-15-28(35-3)29(36-4)17-25(20)26(33)18-38-23-10-11-24-19(2)14-30(34)39-27(24)16-23/h6-11,14-17,26H,5,12-13,18H2,1-4H3,(H,32,40)
InChIKeyVXJZEXIJLKPQDR-UHFFFAOYSA-N
XLogP5.89
TPSA82.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-(4-ethoxyphenyl)-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 4207349) is N-(4-ethoxyphenyl)-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-(4-ethoxyphenyl)-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is CCOc1ccc(NC(=S)N2CCc3cc(OC)c(OC)cc3C2COc2ccc3c(C)cc(=O)oc3c2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is VXJZEXIJLKPQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O6S/c1-5-37-22-8-6-21(7-9-22)32-31(40)33-13-12-20-15-28(35-3)29(36-4)17-25(20)26(33)18-38-23-10-11-24-19(2)14-30(34)39-27(24)16-23/h6-11,14-17,26H,5,12-13,18H2,1-4H3,(H,32,40).
What are the key properties of N-(4-ethoxyphenyl)-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-(4-ethoxyphenyl)-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 560.67 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 4207349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).