sodium 3-[2,4-dioxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate

C21H23N4NaO4S — CID 23696861

IUPACsodium 3-[2,4-dioxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate
SMILESO=C([O-])CCn1c(=O)n(CCN2CCN(c3ccccc3)CC2)c(=O)c2cscc21.[Na+]
InChIInChI=1S/C21H24N4O4S.Na/c26-19(27)6-7-24-18-15-30-14-17(18)20(28)25(21(24)29)13-10-22-8-11-23(12-9-22)16-4-2-1-3-5-16;/h1-5,14-15H,6-13H2,(H,26,27);/q;+1/p-1
InChIKeyUMSXQJIAGWKZCI-UHFFFAOYSA-M
MW450.50 g/mol
LogP-2.81
Rot. Bonds7

About sodium 3-[2,4-dioxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate

sodium 3-[2,4-dioxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate (PubChem CID 23696861) has the molecular formula C21H23N4NaO4S and a molecular weight of 450.50 g/mol. Its IUPAC name is sodium 3-[2,4-dioxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate.

Molecular Properties

Compound Namesodium 3-[2,4-dioxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate
PubChem CID23696861
Molecular FormulaC21H23N4NaO4S
Molecular Weight450.50 g/mol
Exact Mass450.13
IUPAC Namesodium 3-[2,4-dioxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate
SMILESO=C([O-])CCn1c(=O)n(CCN2CCN(c3ccccc3)CC2)c(=O)c2cscc21.[Na+]
InChIInChI=1S/C21H24N4O4S.Na/c26-19(27)6-7-24-18-15-30-14-17(18)20(28)25(21(24)29)13-10-22-8-11-23(12-9-22)16-4-2-1-3-5-16;/h1-5,14-15H,6-13H2,(H,26,27);/q;+1/p-1
InChIKeyUMSXQJIAGWKZCI-UHFFFAOYSA-M
XLogP-2.81
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 5-2.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-[2,4-dioxo-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate
CID 15070695
sodium 3-[4-(4-phenoxyphenyl)piperazin-1-yl]propanoate
CID 58902527
1-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 102058215
1-butyl-3-[5-[4-(4-hydroxyphenyl)piperazin-1-yl]pentyl]benzimidazol-2-one
CID 122367612
4-[2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine
CID 91828439
6-benzoyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzoselenazol-2-one
CID 22847572
1-(2-hydroxyethyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]quinazoline-2,4-dione
CID 13387788
1-(5-hydroxypentyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]quinazoline-2,4-dione
CID 13387790
N-[(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 109019767
N-[(2-fluorophenyl)methyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 109020701
3-(4-methylpiperazin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110853147
1-(4-methylpiperazin-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 109017216

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2,4-dioxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate?
The IUPAC name of sodium 3-[2,4-dioxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate (CID 23696861) is sodium 3-[2,4-dioxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate.
What is the SMILES notation for sodium 3-[2,4-dioxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate?
The canonical SMILES for sodium 3-[2,4-dioxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate is O=C([O-])CCn1c(=O)n(CCN2CCN(c3ccccc3)CC2)c(=O)c2cscc21.[Na+].
What is the InChIKey of sodium 3-[2,4-dioxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate?
The InChIKey is UMSXQJIAGWKZCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24N4O4S.Na/c26-19(27)6-7-24-18-15-30-14-17(18)20(28)25(21(24)29)13-10-22-8-11-23(12-9-22)16-4-2-1-3-5-16;/h1-5,14-15H,6-13H2,(H,26,27);/q;+1/p-1.
What are the key properties of sodium 3-[2,4-dioxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate?
sodium 3-[2,4-dioxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate has a molecular weight of 450.50 g/mol, XLogP of -2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2,4-dioxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate is sourced from PubChem (CID 23696861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).