3-[4-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

C26H26N4O3S — CID 12004831

IUPAC3-[4-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cccc(N2CCN(C(=O)Cc3ccc(-n4c(=O)[nH]c5ccsc5c4=O)cc3)CC2C)c1
InChIInChI=1S/C26H26N4O3S/c1-17-4-3-5-21(14-17)29-12-11-28(16-18(29)2)23(31)15-19-6-8-20(9-7-19)30-25(32)24-22(10-13-34-24)27-26(30)33/h3-10,13-14,18H,11-12,15-16H2,1-2H3,(H,27,33)
InChIKeyFANPCGKVNQLTBL-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.33
Rot. Bonds4

About 3-[4-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

3-[4-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 12004831) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 3-[4-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID12004831
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name3-[4-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cccc(N2CCN(C(=O)Cc3ccc(-n4c(=O)[nH]c5ccsc5c4=O)cc3)CC2C)c1
InChIInChI=1S/C26H26N4O3S/c1-17-4-3-5-21(14-17)29-12-11-28(16-18(29)2)23(31)15-19-6-8-20(9-7-19)30-25(32)24-22(10-13-34-24)27-26(30)33/h3-10,13-14,18H,11-12,15-16H2,1-2H3,(H,27,33)
InChIKeyFANPCGKVNQLTBL-UHFFFAOYSA-N
XLogP3.33
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[4-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 12004831) is 3-[4-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is Cc1cccc(N2CCN(C(=O)Cc3ccc(-n4c(=O)[nH]c5ccsc5c4=O)cc3)CC2C)c1.
What is the InChIKey of 3-[4-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is FANPCGKVNQLTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-17-4-3-5-21(14-17)29-12-11-28(16-18(29)2)23(31)15-19-6-8-20(9-7-19)30-25(32)24-22(10-13-34-24)27-26(30)33/h3-10,13-14,18H,11-12,15-16H2,1-2H3,(H,27,33).
What are the key properties of 3-[4-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-[4-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 474.59 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 12004831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).