2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid

C15H17N3O5S — CID 16640307

IUPAC2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid
SMILESNCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C11H13N3OS.C4H4O4/c12-5-8-13-10(15)9-6-3-1-2-4-7(6)16-11(9)14-8;5-3(6)1-2-4(7)8/h1-5,12H2,(H,13,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBRAKGALCXCQBMF-BTJKTKAUSA-N
MW351.38 g/mol
LogP1.03
Rot. Bonds3

About 2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid

2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid (PubChem CID 16640307) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid
PubChem CID16640307
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid
SMILESNCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C11H13N3OS.C4H4O4/c12-5-8-13-10(15)9-6-3-1-2-4-7(6)16-11(9)14-8;5-3(6)1-2-4(7)8/h1-5,12H2,(H,13,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBRAKGALCXCQBMF-BTJKTKAUSA-N
XLogP1.03
TPSA146.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoic acid
CID 28888447
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
N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide
CID 16640306
5-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pentanoic acid
CID 43447250
1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxamide
CID 2461098
2-[(Z)-3-methylsulfanyl-2-oxopent-3-enyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 145041604
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
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
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-phenoxypropanoate
CID 7535791
5-(3-chloropropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 47141921
(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 7173277

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid?
The IUPAC name of 2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid (CID 16640307) is 2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid?
The canonical SMILES for 2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid is NCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid?
The InChIKey is BRAKGALCXCQBMF-BTJKTKAUSA-N. The full InChI is InChI=1S/C11H13N3OS.C4H4O4/c12-5-8-13-10(15)9-6-3-1-2-4-7(6)16-11(9)14-8;5-3(6)1-2-4(7)8/h1-5,12H2,(H,13,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid?
2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid has a molecular weight of 351.38 g/mol, XLogP of 1.03, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid is sourced from PubChem (CID 16640307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).