2-[[4-[3-(furan-2-yl)propanoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C22H22N4O3S2 — CID 17468828

IUPAC2-[[4-[3-(furan-2-yl)propanoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=C(CCc1ccco1)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C22H22N4O3S2/c27-19(6-5-15-3-1-11-29-15)26-9-7-25(8-10-26)13-18-23-21(28)20-16(14-31-22(20)24-18)17-4-2-12-30-17/h1-4,11-12,14H,5-10,13H2,(H,23,24,28)
InChIKeyXYGVSFMIKVDYPV-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.58
Rot. Bonds6

About 2-[[4-[3-(furan-2-yl)propanoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[4-[3-(furan-2-yl)propanoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 17468828) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[[4-[3-(furan-2-yl)propanoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-[3-(furan-2-yl)propanoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID17468828
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name2-[[4-[3-(furan-2-yl)propanoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=C(CCc1ccco1)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C22H22N4O3S2/c27-19(6-5-15-3-1-11-29-15)26-9-7-25(8-10-26)13-18-23-21(28)20-16(14-31-22(20)24-18)17-4-2-12-30-17/h1-4,11-12,14H,5-10,13H2,(H,23,24,28)
InChIKeyXYGVSFMIKVDYPV-UHFFFAOYSA-N
XLogP3.58
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2097897
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
CID 55506664
3-(furan-2-yl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 30126710
2-[[4-(2,3-dihydro-1H-indene-5-carbonyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 39963991
2-[[4-[2-(4-fluorobenzoyl)benzoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42945594
N-(1-cyclopropylpiperidin-4-yl)-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
CID 55575653
2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2089429
5-thiophen-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2117138
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 18138026
2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82065049
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 18197516
2-[[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 26007017

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(furan-2-yl)propanoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-[3-(furan-2-yl)propanoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 17468828) is 2-[[4-[3-(furan-2-yl)propanoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-[3-(furan-2-yl)propanoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-[3-(furan-2-yl)propanoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is O=C(CCc1ccco1)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[[4-[3-(furan-2-yl)propanoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XYGVSFMIKVDYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c27-19(6-5-15-3-1-11-29-15)26-9-7-25(8-10-26)13-18-23-21(28)20-16(14-31-22(20)24-18)17-4-2-12-30-17/h1-4,11-12,14H,5-10,13H2,(H,23,24,28).
What are the key properties of 2-[[4-[3-(furan-2-yl)propanoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[4-[3-(furan-2-yl)propanoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 454.58 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(furan-2-yl)propanoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17468828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).