2-[[(2-hydroxy-3-prop-2-enoxypropyl)-propan-2-ylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C22H27N3O3S — CID 42839977

IUPAC2-[[(2-hydroxy-3-prop-2-enoxypropyl)-propan-2-ylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCOCC(O)CN(Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(C)C
InChIInChI=1S/C22H27N3O3S/c1-4-10-28-13-17(26)11-25(15(2)3)12-19-23-21(27)20-18(14-29-22(20)24-19)16-8-6-5-7-9-16/h4-9,14-15,17,26H,1,10-13H2,2-3H3,(H,23,24,27)
InChIKeyDVDMANWAUSBUIH-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.43
Rot. Bonds10

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

2-[[(2-hydroxy-3-prop-2-enoxypropyl)-propan-2-ylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839977) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-propan-2-ylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2-hydroxy-3-prop-2-enoxypropyl)-propan-2-ylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42839977
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name2-[[(2-hydroxy-3-prop-2-enoxypropyl)-propan-2-ylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCOCC(O)CN(Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(C)C
InChIInChI=1S/C22H27N3O3S/c1-4-10-28-13-17(26)11-25(15(2)3)12-19-23-21(27)20-18(14-29-22(20)24-19)16-8-6-5-7-9-16/h4-9,14-15,17,26H,1,10-13H2,2-3H3,(H,23,24,27)
InChIKeyDVDMANWAUSBUIH-UHFFFAOYSA-N
XLogP3.43
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.43
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-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195179
5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195132
2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840071
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839987
2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propan-2-ylamino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018125
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840091
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018771
5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxypentyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195126
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-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840026
5-(2,5-dimethylphenyl)-2-[[[(2S)-2-hydroxy-3-methoxypropyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195663
10-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183752

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-propan-2-ylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-propan-2-ylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839977) is 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-propan-2-ylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-propan-2-ylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-propan-2-ylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is C=CCOCC(O)CN(Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(C)C.
What is the InChIKey of 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-propan-2-ylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DVDMANWAUSBUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-10-28-13-17(26)11-25(15(2)3)12-19-23-21(27)20-18(14-29-22(20)24-19)16-8-6-5-7-9-16/h4-9,14-15,17,26H,1,10-13H2,2-3H3,(H,23,24,27).
What are the key properties of 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-propan-2-ylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-propan-2-ylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 413.54 g/mol, XLogP of 3.43, 10 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)-propan-2-ylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).