3-cyclohexyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one

C25H31N3O3S — CID 55323809

IUPAC3-cyclohexyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCOCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)c1C
InChIInChI=1S/C25H31N3O3S/c1-17-15-21(18(2)27(17)13-14-31-3)23(29)16-32-25-26-22-12-8-7-11-20(22)24(30)28(25)19-9-5-4-6-10-19/h7-8,11-12,15,19H,4-6,9-10,13-14,16H2,1-3H3
InChIKeyDCKRFBMPMJAUET-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.94
Rot. Bonds8

About 3-cyclohexyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one

3-cyclohexyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 55323809) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID55323809
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name3-cyclohexyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCOCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)c1C
InChIInChI=1S/C25H31N3O3S/c1-17-15-21(18(2)27(17)13-14-31-3)23(29)16-32-25-26-22-12-8-7-11-20(22)24(30)28(25)19-9-5-4-6-10-19/h7-8,11-12,15,19H,4-6,9-10,13-14,16H2,1-3H3
InChIKeyDCKRFBMPMJAUET-UHFFFAOYSA-N
XLogP4.94
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-cyclohexyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one (CID 55323809) is 3-cyclohexyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-cyclohexyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-cyclohexyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one is COCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)c1C.
What is the InChIKey of 3-cyclohexyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is DCKRFBMPMJAUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-17-15-21(18(2)27(17)13-14-31-3)23(29)16-32-25-26-22-12-8-7-11-20(22)24(30)28(25)19-9-5-4-6-10-19/h7-8,11-12,15,19H,4-6,9-10,13-14,16H2,1-3H3.
What are the key properties of 3-cyclohexyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
3-cyclohexyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 453.61 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 55323809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).