2-[(1,3-benzodioxol-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C14H11N3O3S — CID 135799401

IUPAC2-[(1,3-benzodioxol-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNc2ccc3c(c2)OCO3)nc2ccsc12
InChIInChI=1S/C14H11N3O3S/c18-14-13-9(3-4-21-13)16-12(17-14)6-15-8-1-2-10-11(5-8)20-7-19-10/h1-5,15H,6-7H2,(H,16,17,18)
InChIKeyDHOXXSURHPTBFF-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.33
Rot. Bonds3

About 2-[(1,3-benzodioxol-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[(1,3-benzodioxol-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135799401) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-[(1,3-benzodioxol-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1,3-benzodioxol-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135799401
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name2-[(1,3-benzodioxol-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNc2ccc3c(c2)OCO3)nc2ccsc12
InChIInChI=1S/C14H11N3O3S/c18-14-13-9(3-4-21-13)16-12(17-14)6-15-8-1-2-10-11(5-8)20-7-19-10/h1-5,15H,6-7H2,(H,16,17,18)
InChIKeyDHOXXSURHPTBFF-UHFFFAOYSA-N
XLogP2.33
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135802912
N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135629630
2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136692928
2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]urea
CID 135920679
2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136836633
2-[(thiophen-2-ylmethylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135460673
2-[(2,3-difluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135981614
2-[(2-chloro-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136734144
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 137294363
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 79017133
N-[(3-aminothiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 66385101

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-benzodioxol-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(1,3-benzodioxol-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135799401) is 2-[(1,3-benzodioxol-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1,3-benzodioxol-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1,3-benzodioxol-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CNc2ccc3c(c2)OCO3)nc2ccsc12.
What is the InChIKey of 2-[(1,3-benzodioxol-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is DHOXXSURHPTBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c18-14-13-9(3-4-21-13)16-12(17-14)6-15-8-1-2-10-11(5-8)20-7-19-10/h1-5,15H,6-7H2,(H,16,17,18).
What are the key properties of 2-[(1,3-benzodioxol-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(1,3-benzodioxol-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 301.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-benzodioxol-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135799401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).