N-[(3-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C16H21N3O3S — CID 111460304

IUPACN-[(3-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)NCC1CCCC(O)C1
InChIInChI=1S/C16H21N3O3S/c20-12-3-1-2-11(8-12)9-17-14(21)4-6-19-10-18-15-13(16(19)22)5-7-23-15/h5,7,10-12,20H,1-4,6,8-9H2,(H,17,21)
InChIKeyPROOPASHLJYPHK-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.52
Rot. Bonds5

About N-[(3-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-[(3-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 111460304) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[(3-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID111460304
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC NameN-[(3-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)NCC1CCCC(O)C1
InChIInChI=1S/C16H21N3O3S/c20-12-3-1-2-11(8-12)9-17-14(21)4-6-19-10-18-15-13(16(19)22)5-7-23-15/h5,7,10-12,20H,1-4,6,8-9H2,(H,17,21)
InChIKeyPROOPASHLJYPHK-UHFFFAOYSA-N
XLogP1.52
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-2-ethylhexyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8216055
N-[(2S)-2-ethylhexyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8216056
N-(cyclohexylmethyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 9514171
N-(cyclohexylmethyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 16265444
N-(cyclohexylmethyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 17398773
N-(6-methylheptan-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24250319
N-(2-methylcyclohexyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24593172
N-(4-methylcyclohexyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24594354
N-[(1S,2R)-2-methylcyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 26026950
N-[(1S,2S)-2-methylcyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 26026951
N-[(1R,2R)-2-methylcyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 26026952
N-[(1R,2S)-2-methylcyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 26026953

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[(3-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 111460304) is N-[(3-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[(3-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[(3-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is O=C(CCn1cnc2sccc2c1=O)NCC1CCCC(O)C1.
What is the InChIKey of N-[(3-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is PROOPASHLJYPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c20-12-3-1-2-11(8-12)9-17-14(21)4-6-19-10-18-15-13(16(19)22)5-7-23-15/h5,7,10-12,20H,1-4,6,8-9H2,(H,17,21).
What are the key properties of N-[(3-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[(3-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 335.43 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 111460304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).