1-[5-amino-4-(3H-benzimidazol-5-yl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone

C18H16N6OS — CID 59647373

IUPAC1-[5-amino-4-(3H-benzimidazol-5-yl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1sc2nc(NC3CC3)nc(-c3ccc4nc[nH]c4c3)c2c1N
InChIInChI=1S/C18H16N6OS/c1-8(25)16-14(19)13-15(9-2-5-11-12(6-9)21-7-20-11)23-18(22-10-3-4-10)24-17(13)26-16/h2,5-7,10H,3-4,19H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyFBHXFKNCEZBHME-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.59
Rot. Bonds4

About 1-[5-amino-4-(3H-benzimidazol-5-yl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone

1-[5-amino-4-(3H-benzimidazol-5-yl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 59647373) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is 1-[5-amino-4-(3H-benzimidazol-5-yl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-4-(3H-benzimidazol-5-yl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone
PubChem CID59647373
Molecular FormulaC18H16N6OS
Molecular Weight364.43 g/mol
Exact Mass364.11
IUPAC Name1-[5-amino-4-(3H-benzimidazol-5-yl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1sc2nc(NC3CC3)nc(-c3ccc4nc[nH]c4c3)c2c1N
InChIInChI=1S/C18H16N6OS/c1-8(25)16-14(19)13-15(9-2-5-11-12(6-9)21-7-20-11)23-18(22-10-3-4-10)24-17(13)26-16/h2,5-7,10H,3-4,19H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyFBHXFKNCEZBHME-UHFFFAOYSA-N
XLogP3.59
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-4-(3H-benzimidazol-5-yl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[5-amino-4-(3H-benzimidazol-5-yl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone (CID 59647373) is 1-[5-amino-4-(3H-benzimidazol-5-yl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[5-amino-4-(3H-benzimidazol-5-yl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[5-amino-4-(3H-benzimidazol-5-yl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone is CC(=O)c1sc2nc(NC3CC3)nc(-c3ccc4nc[nH]c4c3)c2c1N.
What is the InChIKey of 1-[5-amino-4-(3H-benzimidazol-5-yl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is FBHXFKNCEZBHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS/c1-8(25)16-14(19)13-15(9-2-5-11-12(6-9)21-7-20-11)23-18(22-10-3-4-10)24-17(13)26-16/h2,5-7,10H,3-4,19H2,1H3,(H,20,21)(H,22,23,24).
What are the key properties of 1-[5-amino-4-(3H-benzimidazol-5-yl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone?
1-[5-amino-4-(3H-benzimidazol-5-yl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 364.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-4-(3H-benzimidazol-5-yl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 59647373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).