2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide

C18H26N4O2S — CID 28695254

IUPAC2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide
SMILESCCN(CC)Cc1nc2sc3c(c2c(=O)n1CC(=O)NC)CCCC3
InChIInChI=1S/C18H26N4O2S/c1-4-21(5-2)10-14-20-17-16(12-8-6-7-9-13(12)25-17)18(24)22(14)11-15(23)19-3/h4-11H2,1-3H3,(H,19,23)
InChIKeyYWWVDCKMRPOZHQ-UHFFFAOYSA-N
MW362.50 g/mol
LogP1.92
Rot. Bonds6

About 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide

2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide (PubChem CID 28695254) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide
PubChem CID28695254
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide
SMILESCCN(CC)Cc1nc2sc3c(c2c(=O)n1CC(=O)NC)CCCC3
InChIInChI=1S/C18H26N4O2S/c1-4-21(5-2)10-14-20-17-16(12-8-6-7-9-13(12)25-17)18(24)22(14)11-15(23)19-3/h4-11H2,1-3H3,(H,19,23)
InChIKeyYWWVDCKMRPOZHQ-UHFFFAOYSA-N
XLogP1.92
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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]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
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
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
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
11-ethyl-10-hydrazinyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 913257
4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid
CID 28896730
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
N-methyl-2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]acetamide
CID 8576927

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide?
The IUPAC name of 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide (CID 28695254) is 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide is CCN(CC)Cc1nc2sc3c(c2c(=O)n1CC(=O)NC)CCCC3.
What is the InChIKey of 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide?
The InChIKey is YWWVDCKMRPOZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-4-21(5-2)10-14-20-17-16(12-8-6-7-9-13(12)25-17)18(24)22(14)11-15(23)19-3/h4-11H2,1-3H3,(H,19,23).
What are the key properties of 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide?
2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide has a molecular weight of 362.50 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 28695254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).