methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-[4-(thiadiazol-5-yl)cyclohexa-1,5-dien-1-yl]propanoate

C30H29N3O2S — CID 67564712

IUPACmethyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-[4-(thiadiazol-5-yl)cyclohexa-1,5-dien-1-yl]propanoate
SMILESCOC(=O)C(CC1=CCC(c2cnns2)C=C1)c1cccc(-c2cc(C(C)C)cc3cccnc23)c1
InChIInChI=1S/C30H29N3O2S/c1-19(2)25-16-24-8-5-13-31-29(24)26(17-25)22-6-4-7-23(15-22)27(30(34)35-3)14-20-9-11-21(12-10-20)28-18-32-33-36-28/h4-11,13,15-19,21,27H,12,14H2,1-3H3
InChIKeyHLQBSUGVNVEUNU-UHFFFAOYSA-N
MW495.65 g/mol
LogP7.19
Rot. Bonds7

About methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-[4-(thiadiazol-5-yl)cyclohexa-1,5-dien-1-yl]propanoate

methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-[4-(thiadiazol-5-yl)cyclohexa-1,5-dien-1-yl]propanoate (PubChem CID 67564712) has the molecular formula C30H29N3O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-[4-(thiadiazol-5-yl)cyclohexa-1,5-dien-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-[4-(thiadiazol-5-yl)cyclohexa-1,5-dien-1-yl]propanoate
PubChem CID67564712
Molecular FormulaC30H29N3O2S
Molecular Weight495.65 g/mol
Exact Mass495.20
IUPAC Namemethyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-[4-(thiadiazol-5-yl)cyclohexa-1,5-dien-1-yl]propanoate
SMILESCOC(=O)C(CC1=CCC(c2cnns2)C=C1)c1cccc(-c2cc(C(C)C)cc3cccnc23)c1
InChIInChI=1S/C30H29N3O2S/c1-19(2)25-16-24-8-5-13-31-29(24)26(17-25)22-6-4-7-23(15-22)27(30(34)35-3)14-20-9-11-21(12-10-20)28-18-32-33-36-28/h4-11,13,15-19,21,27H,12,14H2,1-3H3
InChIKeyHLQBSUGVNVEUNU-UHFFFAOYSA-N
XLogP7.19
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-[4-(thiadiazol-5-yl)cyclohexa-1,5-dien-1-yl]propanoate?
The IUPAC name of methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-[4-(thiadiazol-5-yl)cyclohexa-1,5-dien-1-yl]propanoate (CID 67564712) is methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-[4-(thiadiazol-5-yl)cyclohexa-1,5-dien-1-yl]propanoate.
What is the SMILES notation for methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-[4-(thiadiazol-5-yl)cyclohexa-1,5-dien-1-yl]propanoate?
The canonical SMILES for methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-[4-(thiadiazol-5-yl)cyclohexa-1,5-dien-1-yl]propanoate is COC(=O)C(CC1=CCC(c2cnns2)C=C1)c1cccc(-c2cc(C(C)C)cc3cccnc23)c1.
What is the InChIKey of methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-[4-(thiadiazol-5-yl)cyclohexa-1,5-dien-1-yl]propanoate?
The InChIKey is HLQBSUGVNVEUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O2S/c1-19(2)25-16-24-8-5-13-31-29(24)26(17-25)22-6-4-7-23(15-22)27(30(34)35-3)14-20-9-11-21(12-10-20)28-18-32-33-36-28/h4-11,13,15-19,21,27H,12,14H2,1-3H3.
What are the key properties of methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-[4-(thiadiazol-5-yl)cyclohexa-1,5-dien-1-yl]propanoate?
methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-[4-(thiadiazol-5-yl)cyclohexa-1,5-dien-1-yl]propanoate has a molecular weight of 495.65 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-[4-(thiadiazol-5-yl)cyclohexa-1,5-dien-1-yl]propanoate is sourced from PubChem (CID 67564712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).