2-(diethylaminomethyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H34N4O2S — CID 28694751

IUPAC2-(diethylaminomethyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCN(CC)Cc1nc2sc3c(c2c(=O)n1CC(=O)N1CCC(C)CC1)CCCC3
InChIInChI=1S/C23H34N4O2S/c1-4-25(5-2)14-19-24-22-21(17-8-6-7-9-18(17)30-22)23(29)27(19)15-20(28)26-12-10-16(3)11-13-26/h16H,4-15H2,1-3H3
InChIKeyQDSGIEBYXHUNDJ-UHFFFAOYSA-N
MW430.62 g/mol
LogP3.44
Rot. Bonds6

About 2-(diethylaminomethyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(diethylaminomethyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 28694751) has the molecular formula C23H34N4O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(diethylaminomethyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID28694751
Molecular FormulaC23H34N4O2S
Molecular Weight430.62 g/mol
Exact Mass430.24
IUPAC Name2-(diethylaminomethyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCN(CC)Cc1nc2sc3c(c2c(=O)n1CC(=O)N1CCC(C)CC1)CCCC3
InChIInChI=1S/C23H34N4O2S/c1-4-25(5-2)14-19-24-22-21(17-8-6-7-9-18(17)30-22)23(29)27(19)15-20(28)26-12-10-16(3)11-13-26/h16H,4-15H2,1-3H3
InChIKeyQDSGIEBYXHUNDJ-UHFFFAOYSA-N
XLogP3.44
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28690854
2-(diethylaminomethyl)-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28695068
2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide
CID 28695254
2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 28694736
ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 28694894
3-[2-(azepan-1-yl)-2-oxoethyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23410604
2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 28694568
N-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 28694709
10-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2561301
2-(chloromethyl)-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2113474
2-(diethylaminomethyl)-3-[2-(3-methylphenoxy)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28695079
methyl 1-[2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 2107246

Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(diethylaminomethyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 28694751) is 2-(diethylaminomethyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(diethylaminomethyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(diethylaminomethyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCN(CC)Cc1nc2sc3c(c2c(=O)n1CC(=O)N1CCC(C)CC1)CCCC3.
What is the InChIKey of 2-(diethylaminomethyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QDSGIEBYXHUNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S/c1-4-25(5-2)14-19-24-22-21(17-8-6-7-9-18(17)30-22)23(29)27(19)15-20(28)26-12-10-16(3)11-13-26/h16H,4-15H2,1-3H3.
What are the key properties of 2-(diethylaminomethyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(diethylaminomethyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 430.62 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28694751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).