2-[(Z)-3-methylsulfanyl-2-oxopent-3-enyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C16H18N2O2S2 — CID 145041604

IUPAC2-[(Z)-3-methylsulfanyl-2-oxopent-3-enyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC/C=C(\SC)C(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C16H18N2O2S2/c1-3-11(21-2)10(19)8-13-17-15(20)14-9-6-4-5-7-12(9)22-16(14)18-13/h3H,4-8H2,1-2H3,(H,17,18,20)/b11-3-
InChIKeyNIAMOVMNCVHMDK-JYOAFUTRSA-N
MW334.47 g/mol
LogP3.24
Rot. Bonds4

About 2-[(Z)-3-methylsulfanyl-2-oxopent-3-enyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(Z)-3-methylsulfanyl-2-oxopent-3-enyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 145041604) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 2-[(Z)-3-methylsulfanyl-2-oxopent-3-enyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(Z)-3-methylsulfanyl-2-oxopent-3-enyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID145041604
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name2-[(Z)-3-methylsulfanyl-2-oxopent-3-enyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC/C=C(\SC)C(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C16H18N2O2S2/c1-3-11(21-2)10(19)8-13-17-15(20)14-9-6-4-5-7-12(9)22-16(14)18-13/h3H,4-8H2,1-2H3,(H,17,18,20)/b11-3-
InChIKeyNIAMOVMNCVHMDK-JYOAFUTRSA-N
XLogP3.24
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide
CID 16640306
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
(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
4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoic acid
CID 28888447
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
3-methyl-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)butanoic acid
CID 62966047
2-methyl-N'-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]propanehydrazide
CID 42924907
2-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7536389
2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928956
(2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119243664
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 2-[(Z)-3-methylsulfanyl-2-oxopent-3-enyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(Z)-3-methylsulfanyl-2-oxopent-3-enyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 145041604) is 2-[(Z)-3-methylsulfanyl-2-oxopent-3-enyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(Z)-3-methylsulfanyl-2-oxopent-3-enyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(Z)-3-methylsulfanyl-2-oxopent-3-enyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C/C=C(\SC)C(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of 2-[(Z)-3-methylsulfanyl-2-oxopent-3-enyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is NIAMOVMNCVHMDK-JYOAFUTRSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-3-11(21-2)10(19)8-13-17-15(20)14-9-6-4-5-7-12(9)22-16(14)18-13/h3H,4-8H2,1-2H3,(H,17,18,20)/b11-3-.
What are the key properties of 2-[(Z)-3-methylsulfanyl-2-oxopent-3-enyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(Z)-3-methylsulfanyl-2-oxopent-3-enyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 334.47 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-methylsulfanyl-2-oxopent-3-enyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 145041604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).