3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

C19H19ClN4O3S — CID 3241176

IUPAC3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H19ClN4O3S/c20-13-2-1-3-14(12-13)22-7-9-23(10-8-22)16(25)4-6-24-18(26)17-15(5-11-28-17)21-19(24)27/h1-3,5,11-12H,4,6-10H2,(H,21,27)
InChIKeyXIFSOAQSBXEQQC-UHFFFAOYSA-N
MW418.91 g/mol
LogP2.14
Rot. Bonds4

About 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 3241176) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID3241176
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC Name3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H19ClN4O3S/c20-13-2-1-3-14(12-13)22-7-9-23(10-8-22)16(25)4-6-24-18(26)17-15(5-11-28-17)21-19(24)27/h1-3,5,11-12H,4,6-10H2,(H,21,27)
InChIKeyXIFSOAQSBXEQQC-UHFFFAOYSA-N
XLogP2.14
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 3241176) is 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is XIFSOAQSBXEQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c20-13-2-1-3-14(12-13)22-7-9-23(10-8-22)16(25)4-6-24-18(26)17-15(5-11-28-17)21-19(24)27/h1-3,5,11-12H,4,6-10H2,(H,21,27).
What are the key properties of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 418.91 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 3241176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).