[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate

C19H24N4O5S — CID 7904993

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCc1sc2ncn(CC(=O)OCC(=O)NC(=O)NC3CCCCC3)c(=O)c2c1C
InChIInChI=1S/C19H24N4O5S/c1-11-12(2)29-17-16(11)18(26)23(10-20-17)8-15(25)28-9-14(24)22-19(27)21-13-6-4-3-5-7-13/h10,13H,3-9H2,1-2H3,(H2,21,22,24,27)
InChIKeyRLKOHJNQSGHBAZ-UHFFFAOYSA-N
MW420.49 g/mol
LogP1.78
Rot. Bonds5

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 7904993) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
PubChem CID7904993
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCc1sc2ncn(CC(=O)OCC(=O)NC(=O)NC3CCCCC3)c(=O)c2c1C
InChIInChI=1S/C19H24N4O5S/c1-11-12(2)29-17-16(11)18(26)23(10-20-17)8-15(25)28-9-14(24)22-19(27)21-13-6-4-3-5-7-13/h10,13H,3-9H2,1-2H3,(H2,21,22,24,27)
InChIKeyRLKOHJNQSGHBAZ-UHFFFAOYSA-N
XLogP1.78
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905012
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905039
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 11919036
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939727
[2-oxo-2-(propylamino)ethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905002
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
CID 42031369
[2-(4-methylanilino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939681
[2-(3-methylbutylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904983
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904973
(3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939646
[2-(diethylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904979
3-(2-cyclopentyl-2-oxoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 115648591

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate (CID 7904993) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate is Cc1sc2ncn(CC(=O)OCC(=O)NC(=O)NC3CCCCC3)c(=O)c2c1C.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is RLKOHJNQSGHBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-11-12(2)29-17-16(11)18(26)23(10-20-17)8-15(25)28-9-14(24)22-19(27)21-13-6-4-3-5-7-13/h10,13H,3-9H2,1-2H3,(H2,21,22,24,27).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 420.49 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 7904993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).