4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one

C18H21N3O2S — CID 135882181

IUPAC4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILESO=C(c1cc2c(s1)CCCC2)N1CCCC(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C18H21N3O2S/c22-17-9-14(19-11-20-17)13-5-3-7-21(10-13)18(23)16-8-12-4-1-2-6-15(12)24-16/h8-9,11,13H,1-7,10H2,(H,19,20,22)
InChIKeyLKKYKHHEUPNTLX-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.73
Rot. Bonds2

About 4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one

4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 135882181) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
PubChem CID135882181
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILESO=C(c1cc2c(s1)CCCC2)N1CCCC(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C18H21N3O2S/c22-17-9-14(19-11-20-17)13-5-3-7-21(10-13)18(23)16-8-12-4-1-2-6-15(12)24-16/h8-9,11,13H,1-7,10H2,(H,19,20,22)
InChIKeyLKKYKHHEUPNTLX-UHFFFAOYSA-N
XLogP2.73
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

[3-(methylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 62536195
(3-aminopiperidin-1-yl)-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119378461
[3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43403274
(3-aminopiperidin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride
CID 119378375
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 125011992
[(3S)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 97133718
1-[(3S)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-3-yl]imidazolidin-2-one
CID 95585851
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 86877317
[(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 81469860
4-[(3S)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136801295
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
[(3R)-3-anilinopiperidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 42533324

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one (CID 135882181) is 4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one is O=C(c1cc2c(s1)CCCC2)N1CCCC(c2cc(=O)[nH]cn2)C1.
What is the InChIKey of 4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is LKKYKHHEUPNTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-17-9-14(19-11-20-17)13-5-3-7-21(10-13)18(23)16-8-12-4-1-2-6-15(12)24-16/h8-9,11,13H,1-7,10H2,(H,19,20,22).
What are the key properties of 4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one?
4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 343.45 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135882181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).