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

C27H32N2O5S — CID 2158275

IUPAC(1S)-N-butyl-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C27H32N2O5S/c1-5-6-10-28-27(35)29-11-9-18-13-24(31-3)25(32-4)15-21(18)22(29)16-33-19-7-8-20-17(2)12-26(30)34-23(20)14-19/h7-8,12-15,22H,5-6,9-11,16H2,1-4H3,(H,28,35)/t22-/m1/s1
InChIKeyHRJLTMUDERDEFL-JOCHJYFZSA-N
MW496.63 g/mol
LogP4.77
Rot. Bonds8

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

(1S)-N-butyl-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 2158275) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is (1S)-N-butyl-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name(1S)-N-butyl-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID2158275
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Name(1S)-N-butyl-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C27H32N2O5S/c1-5-6-10-28-27(35)29-11-9-18-13-24(31-3)25(32-4)15-21(18)22(29)16-33-19-7-8-20-17(2)12-26(30)34-23(20)14-19/h7-8,12-15,22H,5-6,9-11,16H2,1-4H3,(H,28,35)/t22-/m1/s1
InChIKeyHRJLTMUDERDEFL-JOCHJYFZSA-N
XLogP4.77
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(6,7-dimethoxy-2-pentanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methoxy]-4-methylchromen-2-one
CID 5070301
6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3404602
(1R)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2153499
(1S)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2153498
7-[[6,7-dimethoxy-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 4624334
7-[[6,7-dimethoxy-2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 3413532
7-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 5184780
(1S)-N-butyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152796
7-[[6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 4220273
7-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 43948965
7-[[(1R)-6,7-dimethoxy-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 2158213
7-[[(1R)-6,7-dimethoxy-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 2158161

Frequently Asked Questions

What is the IUPAC name of (1S)-N-butyl-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of (1S)-N-butyl-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 2158275) is (1S)-N-butyl-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for (1S)-N-butyl-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for (1S)-N-butyl-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is CCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of (1S)-N-butyl-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is HRJLTMUDERDEFL-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-5-6-10-28-27(35)29-11-9-18-13-24(31-3)25(32-4)15-21(18)22(29)16-33-19-7-8-20-17(2)12-26(30)34-23(20)14-19/h7-8,12-15,22H,5-6,9-11,16H2,1-4H3,(H,28,35)/t22-/m1/s1.
What are the key properties of (1S)-N-butyl-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
(1S)-N-butyl-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 496.63 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-butyl-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 2158275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).