N-[(1-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C16H21N3O3S — CID 111446065

IUPACN-[(1-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)NCC1(O)CCCCC1
InChIInChI=1S/C16H21N3O3S/c20-13(17-10-16(22)6-2-1-3-7-16)4-8-19-11-18-14-12(15(19)21)5-9-23-14/h5,9,11,22H,1-4,6-8,10H2,(H,17,20)
InChIKeyPRJURFGKHBNDTM-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.66
Rot. Bonds5

About N-[(1-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-[(1-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 111446065) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[(1-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID111446065
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC NameN-[(1-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)NCC1(O)CCCCC1
InChIInChI=1S/C16H21N3O3S/c20-13(17-10-16(22)6-2-1-3-7-16)4-8-19-11-18-14-12(15(19)21)5-9-23-14/h5,9,11,22H,1-4,6-8,10H2,(H,17,20)
InChIKeyPRJURFGKHBNDTM-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 9267178
N-(2-methylcyclohexyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 16327118
N-(4-methylcyclohexyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 9440274
US11807646, Example 132
CID 153602989
US11807646, Example 123
CID 139375424
3-[[10-Hydroxy-7-(4,4,4-trifluoro-2-methylbutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 146627477
3-[[10-Hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 167255651
3-[(4-Hydroxypiperidin-4-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 145134248
3-[[7-(3-Cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 156135469
3-[[7-(3-Cyclohexylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 167255620
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

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 111446065) is N-[(1-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[(1-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[(1-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is O=C(CCn1cnc2sccc2c1=O)NCC1(O)CCCCC1.
What is the InChIKey of N-[(1-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is PRJURFGKHBNDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c20-13(17-10-16(22)6-2-1-3-7-16)4-8-19-11-18-14-12(15(19)21)5-9-23-14/h5,9,11,22H,1-4,6-8,10H2,(H,17,20).
What are the key properties of N-[(1-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[(1-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 335.43 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 111446065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).