(1Z)-buta-1,3-diene-1-thiol;methanol;propyl 5-[2-(2-ethyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-8-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C29H42N2O6S — CID 143054822

IUPAC(1Z)-buta-1,3-diene-1-thiol;methanol;propyl 5-[2-(2-ethyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-8-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=C/C=C\S.CCCOC(=O)N1CCc2c(OCCc3nc(CC)oc3C)ccc(CCC=O)c2C1.CO
InChIInChI=1S/C24H32N2O5.C4H6S.CH4O/c1-4-14-30-24(28)26-12-10-19-20(16-26)18(7-6-13-27)8-9-22(19)29-15-11-21-17(3)31-23(5-2)25-21;1-2-3-4-5;1-2/h8-9,13H,4-7,10-12,14-16H2,1-3H3;2-5H,1H2;2H,1H3/b;4-3-;
InChIKeyQJCVDBZKZPGBIY-LWFKIUJUSA-N
MW546.73 g/mol
LogP5.43
Rot. Bonds11

About (1Z)-buta-1,3-diene-1-thiol;methanol;propyl 5-[2-(2-ethyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-8-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

(1Z)-buta-1,3-diene-1-thiol;methanol;propyl 5-[2-(2-ethyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-8-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 143054822) has the molecular formula C29H42N2O6S and a molecular weight of 546.73 g/mol. Its IUPAC name is (1Z)-buta-1,3-diene-1-thiol;methanol;propyl 5-[2-(2-ethyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-8-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(1Z)-buta-1,3-diene-1-thiol;methanol;propyl 5-[2-(2-ethyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-8-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID143054822
Molecular FormulaC29H42N2O6S
Molecular Weight546.73 g/mol
Exact Mass546.28
IUPAC Name(1Z)-buta-1,3-diene-1-thiol;methanol;propyl 5-[2-(2-ethyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-8-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=C/C=C\S.CCCOC(=O)N1CCc2c(OCCc3nc(CC)oc3C)ccc(CCC=O)c2C1.CO
InChIInChI=1S/C24H32N2O5.C4H6S.CH4O/c1-4-14-30-24(28)26-12-10-19-20(16-26)18(7-6-13-27)8-9-22(19)29-15-11-21-17(3)31-23(5-2)25-21;1-2-3-4-5;1-2/h8-9,13H,4-7,10-12,14-16H2,1-3H3;2-5H,1H2;2H,1H3/b;4-3-;
InChIKeyQJCVDBZKZPGBIY-LWFKIUJUSA-N
XLogP5.43
TPSA102.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.73
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-buta-1,3-diene-1-thiol;methanol;propyl 5-[2-(2-ethyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-8-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of (1Z)-buta-1,3-diene-1-thiol;methanol;propyl 5-[2-(2-ethyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-8-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 143054822) is (1Z)-buta-1,3-diene-1-thiol;methanol;propyl 5-[2-(2-ethyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-8-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (1Z)-buta-1,3-diene-1-thiol;methanol;propyl 5-[2-(2-ethyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-8-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for (1Z)-buta-1,3-diene-1-thiol;methanol;propyl 5-[2-(2-ethyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-8-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is C=C/C=C\S.CCCOC(=O)N1CCc2c(OCCc3nc(CC)oc3C)ccc(CCC=O)c2C1.CO.
What is the InChIKey of (1Z)-buta-1,3-diene-1-thiol;methanol;propyl 5-[2-(2-ethyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-8-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is QJCVDBZKZPGBIY-LWFKIUJUSA-N. The full InChI is InChI=1S/C24H32N2O5.C4H6S.CH4O/c1-4-14-30-24(28)26-12-10-19-20(16-26)18(7-6-13-27)8-9-22(19)29-15-11-21-17(3)31-23(5-2)25-21;1-2-3-4-5;1-2/h8-9,13H,4-7,10-12,14-16H2,1-3H3;2-5H,1H2;2H,1H3/b;4-3-;.
What are the key properties of (1Z)-buta-1,3-diene-1-thiol;methanol;propyl 5-[2-(2-ethyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-8-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
(1Z)-buta-1,3-diene-1-thiol;methanol;propyl 5-[2-(2-ethyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-8-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 546.73 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-buta-1,3-diene-1-thiol;methanol;propyl 5-[2-(2-ethyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-8-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 143054822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).