8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-oxo-N-(oxolan-2-ylmethyl)-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

C26H30N4O4S2 — CID 78331432

IUPAC8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-oxo-N-(oxolan-2-ylmethyl)-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESO=C(NCC1CCCO1)c1sc(=S)n2c1NC(=O)C1CCC(C(=O)N3CCc4ccccc4C3)CC12
InChIInChI=1S/C26H30N4O4S2/c31-23-19-8-7-16(25(33)29-10-9-15-4-1-2-5-17(15)14-29)12-20(19)30-22(28-23)21(36-26(30)35)24(32)27-13-18-6-3-11-34-18/h1-2,4-5,16,18-20H,3,6-14H2,(H,27,32)(H,28,31)
InChIKeyFUHOXZNYBPPTOF-UHFFFAOYSA-N
MW526.68 g/mol
LogP3.68
Rot. Bonds4

About 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-oxo-N-(oxolan-2-ylmethyl)-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-oxo-N-(oxolan-2-ylmethyl)-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (PubChem CID 78331432) has the molecular formula C26H30N4O4S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-oxo-N-(oxolan-2-ylmethyl)-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.

Molecular Properties

Compound Name8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-oxo-N-(oxolan-2-ylmethyl)-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
PubChem CID78331432
Molecular FormulaC26H30N4O4S2
Molecular Weight526.68 g/mol
Exact Mass526.17
IUPAC Name8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-oxo-N-(oxolan-2-ylmethyl)-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESO=C(NCC1CCCO1)c1sc(=S)n2c1NC(=O)C1CCC(C(=O)N3CCc4ccccc4C3)CC12
InChIInChI=1S/C26H30N4O4S2/c31-23-19-8-7-16(25(33)29-10-9-15-4-1-2-5-17(15)14-29)12-20(19)30-22(28-23)21(36-26(30)35)24(32)27-13-18-6-3-11-34-18/h1-2,4-5,16,18-20H,3,6-14H2,(H,27,32)(H,28,31)
InChIKeyFUHOXZNYBPPTOF-UHFFFAOYSA-N
XLogP3.68
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-oxo-N-(oxolan-2-ylmethyl)-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide with MolForge

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Related Compounds

8-oxo-N-(oxolan-2-ylmethyl)-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide
CID 75544724
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 109146916
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(oxolan-2-ylmethyl)acetamide
CID 51362040
4-amino-3-benzyl-N-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 42585843
N-(2-ethylphenyl)-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide
CID 75544464
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119139279
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78345024
3,4-dihydro-1H-isoquinolin-2-yl-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]methanone
CID 109114824
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide
CID 42670044
2-[[3,4-dihydro-1H-isoquinolin-2-yl-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545573
4-amino-3-ethyl-N-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 752639
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide
CID 42762557

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-oxo-N-(oxolan-2-ylmethyl)-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The IUPAC name of 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-oxo-N-(oxolan-2-ylmethyl)-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (CID 78331432) is 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-oxo-N-(oxolan-2-ylmethyl)-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.
What is the SMILES notation for 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-oxo-N-(oxolan-2-ylmethyl)-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The canonical SMILES for 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-oxo-N-(oxolan-2-ylmethyl)-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is O=C(NCC1CCCO1)c1sc(=S)n2c1NC(=O)C1CCC(C(=O)N3CCc4ccccc4C3)CC12.
What is the InChIKey of 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-oxo-N-(oxolan-2-ylmethyl)-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The InChIKey is FUHOXZNYBPPTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S2/c31-23-19-8-7-16(25(33)29-10-9-15-4-1-2-5-17(15)14-29)12-20(19)30-22(28-23)21(36-26(30)35)24(32)27-13-18-6-3-11-34-18/h1-2,4-5,16,18-20H,3,6-14H2,(H,27,32)(H,28,31).
What are the key properties of 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-oxo-N-(oxolan-2-ylmethyl)-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-oxo-N-(oxolan-2-ylmethyl)-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide has a molecular weight of 526.68 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-oxo-N-(oxolan-2-ylmethyl)-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is sourced from PubChem (CID 78331432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).