ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate

C20H26N2O3S — CID 2959700

IUPACethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1nc2ccccc2c(=O)n1CC1CCCCC1
InChIInChI=1S/C20H26N2O3S/c1-3-25-19(24)14(2)26-20-21-17-12-8-7-11-16(17)18(23)22(20)13-15-9-5-4-6-10-15/h7-8,11-12,14-15H,3-6,9-10,13H2,1-2H3
InChIKeyWWBDIKSEAQJQEN-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.02
Rot. Bonds6

About ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate

ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate (PubChem CID 2959700) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
PubChem CID2959700
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Nameethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1nc2ccccc2c(=O)n1CC1CCCCC1
InChIInChI=1S/C20H26N2O3S/c1-3-25-19(24)14(2)26-20-21-17-12-8-7-11-16(17)18(23)22(20)13-15-9-5-4-6-10-15/h7-8,11-12,14-15H,3-6,9-10,13H2,1-2H3
InChIKeyWWBDIKSEAQJQEN-UHFFFAOYSA-N
XLogP4.02
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate (CID 2959700) is ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate is CCOC(=O)C(C)Sc1nc2ccccc2c(=O)n1CC1CCCCC1.
What is the InChIKey of ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate?
The InChIKey is WWBDIKSEAQJQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-3-25-19(24)14(2)26-20-21-17-12-8-7-11-16(17)18(23)22(20)13-15-9-5-4-6-10-15/h7-8,11-12,14-15H,3-6,9-10,13H2,1-2H3.
What are the key properties of ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate?
ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate has a molecular weight of 374.51 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate is sourced from PubChem (CID 2959700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).