7-(3,4-diethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

C27H30N4O3S — CID 135630963

IUPAC7-(3,4-diethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCOc1ccc(-c2csc3c(=O)[nH]c(N4CCN(c5cccc(C)c5)CC4)nc23)cc1OCC
InChIInChI=1S/C27H30N4O3S/c1-4-33-22-10-9-19(16-23(22)34-5-2)21-17-35-25-24(21)28-27(29-26(25)32)31-13-11-30(12-14-31)20-8-6-7-18(3)15-20/h6-10,15-17H,4-5,11-14H2,1-3H3,(H,28,29,32)
InChIKeyDKKMKCBOPPRLNC-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.08
Rot. Bonds7

About 7-(3,4-diethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

7-(3,4-diethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135630963) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is 7-(3,4-diethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3,4-diethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135630963
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Name7-(3,4-diethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCOc1ccc(-c2csc3c(=O)[nH]c(N4CCN(c5cccc(C)c5)CC4)nc23)cc1OCC
InChIInChI=1S/C27H30N4O3S/c1-4-33-22-10-9-19(16-23(22)34-5-2)21-17-35-25-24(21)28-27(29-26(25)32)31-13-11-30(12-14-31)20-8-6-7-18(3)15-20/h6-10,15-17H,4-5,11-14H2,1-3H3,(H,28,29,32)
InChIKeyDKKMKCBOPPRLNC-UHFFFAOYSA-N
XLogP5.08
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-diethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-(3,4-diethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135630963) is 7-(3,4-diethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3,4-diethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-(3,4-diethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is CCOc1ccc(-c2csc3c(=O)[nH]c(N4CCN(c5cccc(C)c5)CC4)nc23)cc1OCC.
What is the InChIKey of 7-(3,4-diethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is DKKMKCBOPPRLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-4-33-22-10-9-19(16-23(22)34-5-2)21-17-35-25-24(21)28-27(29-26(25)32)31-13-11-30(12-14-31)20-8-6-7-18(3)15-20/h6-10,15-17H,4-5,11-14H2,1-3H3,(H,28,29,32).
What are the key properties of 7-(3,4-diethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
7-(3,4-diethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 490.63 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-diethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135630963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).