3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate

C17H13N4O3S2- — CID 4585956

IUPAC3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate
SMILESO=C([O-])CCn1c(SCc2nc3ccccc3[nH]2)nc2ccsc2c1=O
InChIInChI=1S/C17H14N4O3S2/c22-14(23)5-7-21-16(24)15-12(6-8-25-15)20-17(21)26-9-13-18-10-3-1-2-4-11(10)19-13/h1-4,6,8H,5,7,9H2,(H,18,19)(H,22,23)/p-1
InChIKeyGAIAJJNTORPFOY-UHFFFAOYSA-M
MW385.45 g/mol
LogP1.77
Rot. Bonds6

About 3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate

3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate (PubChem CID 4585956) has the molecular formula C17H13N4O3S2- and a molecular weight of 385.45 g/mol. Its IUPAC name is 3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate.

Molecular Properties

Compound Name3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate
PubChem CID4585956
Molecular FormulaC17H13N4O3S2-
Molecular Weight385.45 g/mol
Exact Mass385.04
IUPAC Name3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate
SMILESO=C([O-])CCn1c(SCc2nc3ccccc3[nH]2)nc2ccsc2c1=O
InChIInChI=1S/C17H14N4O3S2/c22-14(23)5-7-21-16(24)15-12(6-8-25-15)20-17(21)26-9-13-18-10-3-1-2-4-11(10)19-13/h1-4,6,8H,5,7,9H2,(H,18,19)(H,22,23)/p-1
InChIKeyGAIAJJNTORPFOY-UHFFFAOYSA-M
XLogP1.77
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate
CID 4230103
2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid
CID 43553845
5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
CID 5068363
3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 137288234
3-[2-[1-(2,6-diethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate
CID 4188451
6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate
CID 4177006
2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
CID 53331656
2-[3-(2-hydroxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 18592689
6-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide
CID 5004767
2-(1H-benzimidazol-2-yl)acetate
CID 6955878
6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide
CID 22589887
2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 55574543

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate?
The IUPAC name of 3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate (CID 4585956) is 3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate.
What is the SMILES notation for 3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate?
The canonical SMILES for 3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate is O=C([O-])CCn1c(SCc2nc3ccccc3[nH]2)nc2ccsc2c1=O.
What is the InChIKey of 3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate?
The InChIKey is GAIAJJNTORPFOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14N4O3S2/c22-14(23)5-7-21-16(24)15-12(6-8-25-15)20-17(21)26-9-13-18-10-3-1-2-4-11(10)19-13/h1-4,6,8H,5,7,9H2,(H,18,19)(H,22,23)/p-1.
What are the key properties of 3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate?
3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate has a molecular weight of 385.45 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate is sourced from PubChem (CID 4585956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).