2-hydroxyethyl-bis[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium

C16H16N5O3S2+ — CID 7987057

IUPAC2-hydroxyethyl-bis[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium
SMILESO=c1[nH]c(C[NH+](CCO)Cc2nc3sccc3c(=O)[nH]2)nc2sccc12
InChIInChI=1S/C16H15N5O3S2/c22-4-3-21(7-11-17-13(23)9-1-5-25-15(9)19-11)8-12-18-14(24)10-2-6-26-16(10)20-12/h1-2,5-6,22H,3-4,7-8H2,(H,17,19,23)(H,18,20,24)/p+1
InChIKeyFEVKSOQJFBNSRL-UHFFFAOYSA-O
MW390.47 g/mol
LogP-0.14
Rot. Bonds6

About 2-hydroxyethyl-bis[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium

2-hydroxyethyl-bis[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium (PubChem CID 7987057) has the molecular formula C16H16N5O3S2+ and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-hydroxyethyl-bis[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-bis[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium
PubChem CID7987057
Molecular FormulaC16H16N5O3S2+
Molecular Weight390.47 g/mol
Exact Mass390.07
IUPAC Name2-hydroxyethyl-bis[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium
SMILESO=c1[nH]c(C[NH+](CCO)Cc2nc3sccc3c(=O)[nH]2)nc2sccc12
InChIInChI=1S/C16H15N5O3S2/c22-4-3-21(7-11-17-13(23)9-1-5-25-15(9)19-11)8-12-18-14(24)10-2-6-26-16(10)20-12/h1-2,5-6,22H,3-4,7-8H2,(H,17,19,23)(H,18,20,24)/p+1
InChIKeyFEVKSOQJFBNSRL-UHFFFAOYSA-O
XLogP-0.14
TPSA116.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-bis[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium?
The IUPAC name of 2-hydroxyethyl-bis[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium (CID 7987057) is 2-hydroxyethyl-bis[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-bis[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium?
The canonical SMILES for 2-hydroxyethyl-bis[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium is O=c1[nH]c(C[NH+](CCO)Cc2nc3sccc3c(=O)[nH]2)nc2sccc12.
What is the InChIKey of 2-hydroxyethyl-bis[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium?
The InChIKey is FEVKSOQJFBNSRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15N5O3S2/c22-4-3-21(7-11-17-13(23)9-1-5-25-15(9)19-11)8-12-18-14(24)10-2-6-26-16(10)20-12/h1-2,5-6,22H,3-4,7-8H2,(H,17,19,23)(H,18,20,24)/p+1.
What are the key properties of 2-hydroxyethyl-bis[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium?
2-hydroxyethyl-bis[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium has a molecular weight of 390.47 g/mol, XLogP of -0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-bis[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium is sourced from PubChem (CID 7987057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).