2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

C19H22ClN5O2S — CID 74371428

IUPAC2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESNC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2CS(=O)C3)CC1
InChIInChI=1S/C19H22ClN5O2S/c20-14-3-1-13(2-4-14)9-16(21)19(26)25-7-5-24(6-8-25)18-15-10-28(27)11-17(15)22-12-23-18/h1-4,12,16H,5-11,21H2
InChIKeyNENVRGDLRXIBLJ-UHFFFAOYSA-N
MW419.94 g/mol
LogP1.11
Rot. Bonds4

About 2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 74371428) has the molecular formula C19H22ClN5O2S and a molecular weight of 419.94 g/mol. Its IUPAC name is 2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID74371428
Molecular FormulaC19H22ClN5O2S
Molecular Weight419.94 g/mol
Exact Mass419.12
IUPAC Name2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESNC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2CS(=O)C3)CC1
InChIInChI=1S/C19H22ClN5O2S/c20-14-3-1-13(2-4-14)9-16(21)19(26)25-7-5-24(6-8-25)18-15-10-28(27)11-17(15)22-12-23-18/h1-4,12,16H,5-11,21H2
InChIKeyNENVRGDLRXIBLJ-UHFFFAOYSA-N
XLogP1.11
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.94
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

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4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-6-[methyl(sulfinato)amino]quinazoline
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CID 52947428

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 74371428) is 2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2CS(=O)C3)CC1.
What is the InChIKey of 2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is NENVRGDLRXIBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2S/c20-14-3-1-13(2-4-14)9-16(21)19(26)25-7-5-24(6-8-25)18-15-10-28(27)11-17(15)22-12-23-18/h1-4,12,16H,5-11,21H2.
What are the key properties of 2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 419.94 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 74371428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).