2-[[furan-2-ylmethyl-[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C29H29N3O4S — CID 42840001

IUPAC2-[[furan-2-ylmethyl-[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1OCC(O)CN(Cc1nc2scc(-c3ccccc3C)c2c(=O)[nH]1)Cc1ccco1
InChIInChI=1S/C29H29N3O4S/c1-19-8-3-5-11-23(19)24-18-37-29-27(24)28(34)30-26(31-29)16-32(15-22-10-7-13-35-22)14-21(33)17-36-25-12-6-4-9-20(25)2/h3-13,18,21,33H,14-17H2,1-2H3,(H,30,31,34)
InChIKeyKMOALSAXHDROKC-UHFFFAOYSA-N
MW515.64 g/mol
LogP5.30
Rot. Bonds10

About 2-[[furan-2-ylmethyl-[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[furan-2-ylmethyl-[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42840001) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is 2-[[furan-2-ylmethyl-[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[furan-2-ylmethyl-[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42840001
Molecular FormulaC29H29N3O4S
Molecular Weight515.64 g/mol
Exact Mass515.19
IUPAC Name2-[[furan-2-ylmethyl-[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1OCC(O)CN(Cc1nc2scc(-c3ccccc3C)c2c(=O)[nH]1)Cc1ccco1
InChIInChI=1S/C29H29N3O4S/c1-19-8-3-5-11-23(19)24-18-37-29-27(24)28(34)30-26(31-29)16-32(15-22-10-7-13-35-22)14-21(33)17-36-25-12-6-4-9-20(25)2/h3-13,18,21,33H,14-17H2,1-2H3,(H,30,31,34)
InChIKeyKMOALSAXHDROKC-UHFFFAOYSA-N
XLogP5.30
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[benzyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195963
5-(3,4-dimethylphenyl)-2-[[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194680
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-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839550
2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018755
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018771
2-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839999
5-(2,5-dimethylphenyl)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93196219
2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195356
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-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840010
2-[[furan-2-ylmethyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839451

Frequently Asked Questions

What is the IUPAC name of 2-[[furan-2-ylmethyl-[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-[[furan-2-ylmethyl-[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[furan-2-ylmethyl-[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[furan-2-ylmethyl-[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccccc1OCC(O)CN(Cc1nc2scc(-c3ccccc3C)c2c(=O)[nH]1)Cc1ccco1.
What is the InChIKey of 2-[[furan-2-ylmethyl-[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KMOALSAXHDROKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-19-8-3-5-11-23(19)24-18-37-29-27(24)28(34)30-26(31-29)16-32(15-22-10-7-13-35-22)14-21(33)17-36-25-12-6-4-9-20(25)2/h3-13,18,21,33H,14-17H2,1-2H3,(H,30,31,34).
What are the key properties of 2-[[furan-2-ylmethyl-[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[furan-2-ylmethyl-[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 515.64 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[furan-2-ylmethyl-[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42840001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).