[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

C19H25N3O4S — CID 42933157

IUPAC[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCC(OC(=O)CCn1cnc2sccc2c1=O)C(=O)NCC1CCCCC1
InChIInChI=1S/C19H25N3O4S/c1-13(17(24)20-11-14-5-3-2-4-6-14)26-16(23)7-9-22-12-21-18-15(19(22)25)8-10-27-18/h8,10,12-14H,2-7,9,11H2,1H3,(H,20,24)
InChIKeyDOKLKLAVXWBPRN-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.48
Rot. Bonds7

About [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 42933157) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Name[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID42933157
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCC(OC(=O)CCn1cnc2sccc2c1=O)C(=O)NCC1CCCCC1
InChIInChI=1S/C19H25N3O4S/c1-13(17(24)20-11-14-5-3-2-4-6-14)26-16(23)7-9-22-12-21-18-15(19(22)25)8-10-27-18/h8,10,12-14H,2-7,9,11H2,1H3,(H,20,24)
InChIKeyDOKLKLAVXWBPRN-UHFFFAOYSA-N
XLogP2.48
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46545165
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46695635
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 55509119
N-[(3-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 111460304
N-[[(3S)-oxan-3-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 94632810
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(piperidin-3-ylmethyl)propanamide;hydrochloride
CID 119464279
3-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119546689
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46684786
N-(oxolan-3-ylmethyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 53498479
3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 47017268
N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 35249585
N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 94115436

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (CID 42933157) is [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is CC(OC(=O)CCn1cnc2sccc2c1=O)C(=O)NCC1CCCCC1.
What is the InChIKey of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is DOKLKLAVXWBPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-13(17(24)20-11-14-5-3-2-4-6-14)26-16(23)7-9-22-12-21-18-15(19(22)25)8-10-27-18/h8,10,12-14H,2-7,9,11H2,1H3,(H,20,24).
What are the key properties of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 391.49 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 42933157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).