2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C23H27N3O3S — CID 46018771

IUPAC2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCOCC(O)CN(CC=C)Cc1nc2scc(-c3ccccc3C)c2c(=O)[nH]1
InChIInChI=1S/C23H27N3O3S/c1-4-10-26(12-17(27)14-29-11-5-2)13-20-24-22(28)21-19(15-30-23(21)25-20)18-9-7-6-8-16(18)3/h4-9,15,17,27H,1-2,10-14H2,3H3,(H,24,25,28)
InChIKeyLWCRRIBXELADCR-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.51
Rot. Bonds11

About 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46018771) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46018771
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCOCC(O)CN(CC=C)Cc1nc2scc(-c3ccccc3C)c2c(=O)[nH]1
InChIInChI=1S/C23H27N3O3S/c1-4-10-26(12-17(27)14-29-11-5-2)13-20-24-22(28)21-19(15-30-23(21)25-20)18-9-7-6-8-16(18)3/h4-9,15,17,27H,1-2,10-14H2,3H3,(H,24,25,28)
InChIKeyLWCRRIBXELADCR-UHFFFAOYSA-N
XLogP3.51
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840020
5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839706
2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839550
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839894
5-(2-fluorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840064
2-[[benzyl-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194892
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-propan-2-ylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839977
2-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839999
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840010
2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194477
5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839714
2-[[furan-2-ylmethyl-[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840001

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 46018771) is 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is C=CCOCC(O)CN(CC=C)Cc1nc2scc(-c3ccccc3C)c2c(=O)[nH]1.
What is the InChIKey of 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LWCRRIBXELADCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-4-10-26(12-17(27)14-29-11-5-2)13-20-24-22(28)21-19(15-30-23(21)25-20)18-9-7-6-8-16(18)3/h4-9,15,17,27H,1-2,10-14H2,3H3,(H,24,25,28).
What are the key properties of 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 425.55 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46018771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).