9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C28H32N6O3S — CID 146299740

IUPAC9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNc3nncs3)c(=O)n1CC2
InChIInChI=1S/C28H32N6O3S/c1-6-37-24-13-20-7-9-33-22(21(20)14-23(24)36-5)15-25(31-26-18(3)11-17(2)12-19(26)4)34(28(33)35)10-8-29-27-32-30-16-38-27/h11-16H,6-10H2,1-5H3,(H,29,32)/b31-25+
InChIKeyQSNQIIULILAYTA-QCKNELIISA-N
MW532.67 g/mol
LogP4.40
Rot. Bonds8

About 9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 146299740) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is 9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID146299740
Molecular FormulaC28H32N6O3S
Molecular Weight532.67 g/mol
Exact Mass532.23
IUPAC Name9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNc3nncs3)c(=O)n1CC2
InChIInChI=1S/C28H32N6O3S/c1-6-37-24-13-20-7-9-33-22(21(20)14-23(24)36-5)15-25(31-26-18(3)11-17(2)12-19(26)4)34(28(33)35)10-8-29-27-32-30-16-38-27/h11-16H,6-10H2,1-5H3,(H,29,32)/b31-25+
InChIKeyQSNQIIULILAYTA-QCKNELIISA-N
XLogP4.40
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 146299740) is 9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNc3nncs3)c(=O)n1CC2.
What is the InChIKey of 9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is QSNQIIULILAYTA-QCKNELIISA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-6-37-24-13-20-7-9-33-22(21(20)14-23(24)36-5)15-25(31-26-18(3)11-17(2)12-19(26)4)34(28(33)35)10-8-29-27-32-30-16-38-27/h11-16H,6-10H2,1-5H3,(H,29,32)/b31-25+.
What are the key properties of 9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 532.67 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 146299740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).