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

C16H15N5O3S2 — CID 4830474

IUPAC2-[[2-hydroxyethyl-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN(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)
InChIKeyFEVKSOQJFBNSRL-UHFFFAOYSA-N
MW389.46 g/mol
LogP1.28
Rot. Bonds6

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

2-[[2-hydroxyethyl-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4830474) has the molecular formula C16H15N5O3S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[[2-hydroxyethyl-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-hydroxyethyl-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4830474
Molecular FormulaC16H15N5O3S2
Molecular Weight389.46 g/mol
Exact Mass389.06
IUPAC Name2-[[2-hydroxyethyl-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN(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)
InChIKeyFEVKSOQJFBNSRL-UHFFFAOYSA-N
XLogP1.28
TPSA114.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxyethyl-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[2-hydroxyethyl-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 4830474) is 2-[[2-hydroxyethyl-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-hydroxyethyl-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2-hydroxyethyl-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CN(CCO)Cc2nc3sccc3c(=O)[nH]2)nc2sccc12.
What is the InChIKey of 2-[[2-hydroxyethyl-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FEVKSOQJFBNSRL-UHFFFAOYSA-N. 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).
What are the key properties of 2-[[2-hydroxyethyl-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[2-hydroxyethyl-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 389.46 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxyethyl-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4830474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).