5-ethyl-6-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C23H30N4OS+2 — CID 7409200

IUPAC5-ethyl-6-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2nc(C[NH+]3CC[NH+](C/C=C/c4ccccc4)CC3)[nH]c(=O)c12
InChIInChI=1S/C23H28N4OS/c1-3-19-17(2)29-23-21(19)22(28)24-20(25-23)16-27-14-12-26(13-15-27)11-7-10-18-8-5-4-6-9-18/h4-10H,3,11-16H2,1-2H3,(H,24,25,28)/p+2/b10-7+
InChIKeyKNIHVNORPIHTDV-JXMROGBWSA-P
MW410.59 g/mol
LogP0.85
Rot. Bonds6

About 5-ethyl-6-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-ethyl-6-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7409200) has the molecular formula C23H30N4OS+2 and a molecular weight of 410.59 g/mol. Its IUPAC name is 5-ethyl-6-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-6-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7409200
Molecular FormulaC23H30N4OS+2
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC Name5-ethyl-6-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2nc(C[NH+]3CC[NH+](C/C=C/c4ccccc4)CC3)[nH]c(=O)c12
InChIInChI=1S/C23H28N4OS/c1-3-19-17(2)29-23-21(19)22(28)24-20(25-23)16-27-14-12-26(13-15-27)11-7-10-18-8-5-4-6-9-18/h4-10H,3,11-16H2,1-2H3,(H,24,25,28)/p+2/b10-7+
InChIKeyKNIHVNORPIHTDV-JXMROGBWSA-P
XLogP0.85
TPSA54.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-ethyl-6-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

10-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7826395
2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135796998
5-ethyl-2-(imidazo[1,2-a]pyridin-2-ylmethyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019423
2-amino-5-ethyl-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82055580
2-(chloromethyl)-5-ethyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 79007269
5,6-dimethyl-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 13492244
5-ethyl-2-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47141897
5-ethyl-6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 60527927
2-cyclopropyl-5-ethyl-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47069385
10-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4965795
2-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2653967
ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298640

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-ethyl-6-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 7409200) is 5-ethyl-6-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-ethyl-6-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-ethyl-6-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is CCc1c(C)sc2nc(C[NH+]3CC[NH+](C/C=C/c4ccccc4)CC3)[nH]c(=O)c12.
What is the InChIKey of 5-ethyl-6-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KNIHVNORPIHTDV-JXMROGBWSA-P. The full InChI is InChI=1S/C23H28N4OS/c1-3-19-17(2)29-23-21(19)22(28)24-20(25-23)16-27-14-12-26(13-15-27)11-7-10-18-8-5-4-6-9-18/h4-10H,3,11-16H2,1-2H3,(H,24,25,28)/p+2/b10-7+.
What are the key properties of 5-ethyl-6-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-ethyl-6-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 410.59 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7409200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).