N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide

C15H17N3O3S — CID 16640306

IUPACN-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide
SMILESCC(=O)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(C)=O
InChIInChI=1S/C15H17N3O3S/c1-8(19)18(9(2)20)7-12-16-14(21)13-10-5-3-4-6-11(10)22-15(13)17-12/h3-7H2,1-2H3,(H,16,17,21)
InChIKeyMQDFDONUPRRKLO-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.76
Rot. Bonds2

About N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide

N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide (PubChem CID 16640306) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide
PubChem CID16640306
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC NameN-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide
SMILESCC(=O)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(C)=O
InChIInChI=1S/C15H17N3O3S/c1-8(19)18(9(2)20)7-12-16-14(21)13-10-5-3-4-6-11(10)22-15(13)17-12/h3-7H2,1-2H3,(H,16,17,21)
InChIKeyMQDFDONUPRRKLO-UHFFFAOYSA-N
XLogP1.76
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

10-(2,2-dimethylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 146048558
10-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 86976688
2-[(N-methylanilino)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2697513
4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoic acid
CID 28888447
2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid
CID 16640307
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanal
CID 134490965
N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 650201
2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928956
2-[(Z)-3-methylsulfanyl-2-oxopent-3-enyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 145041604
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (2E,4E)-hexa-2,4-dienoate
CID 7535055
2-[[2-hydroxybutyl(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42839066
2-[(1-methylpiperidin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one iodide
CID 16640351

Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide?
The IUPAC name of N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide (CID 16640306) is N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide.
What is the SMILES notation for N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide?
The canonical SMILES for N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide is CC(=O)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(C)=O.
What is the InChIKey of N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide?
The InChIKey is MQDFDONUPRRKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-8(19)18(9(2)20)7-12-16-14(21)13-10-5-3-4-6-11(10)22-15(13)17-12/h3-7H2,1-2H3,(H,16,17,21).
What are the key properties of N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide?
N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide has a molecular weight of 319.39 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide is sourced from PubChem (CID 16640306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).