2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C23H30ClN3O4S — CID 46028058

IUPAC2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCCCN(Cc1nc2sc(C(C)C)cc2c(=O)[nH]1)CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C23H30ClN3O4S/c1-15(2)20-11-19-22(29)25-21(26-23(19)32-20)13-27(9-4-10-30-3)12-17(28)14-31-18-7-5-16(24)6-8-18/h5-8,11,15,17,28H,4,9-10,12-14H2,1-3H3,(H,25,26,29)
InChIKeyBBKVQUFXXCMYNK-UHFFFAOYSA-N
MW480.03 g/mol
LogP4.04
Rot. Bonds12

About 2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46028058) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is 2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46028058
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC Name2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCCCN(Cc1nc2sc(C(C)C)cc2c(=O)[nH]1)CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C23H30ClN3O4S/c1-15(2)20-11-19-22(29)25-21(26-23(19)32-20)13-27(9-4-10-30-3)12-17(28)14-31-18-7-5-16(24)6-8-18/h5-8,11,15,17,28H,4,9-10,12-14H2,1-3H3,(H,25,26,29)
InChIKeyBBKVQUFXXCMYNK-UHFFFAOYSA-N
XLogP4.04
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93222588
2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46028068
2-[[(3-ethoxy-2-hydroxypropyl)-ethylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42843826
1-(4-chlorophenoxy)-3-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
CID 46006759
2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93222567
2-[[benzyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42843804
(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
CID 93161034
2-[[[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]-propylamino]methyl]-7-chloro-3H-quinazolin-4-one
CID 135879073
methyl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195891
(7S)-2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 99730244
1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
CID 46007052
2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182471

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 46028058) is 2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is COCCCN(Cc1nc2sc(C(C)C)cc2c(=O)[nH]1)CC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BBKVQUFXXCMYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-15(2)20-11-19-22(29)25-21(26-23(19)32-20)13-27(9-4-10-30-3)12-17(28)14-31-18-7-5-16(24)6-8-18/h5-8,11,15,17,28H,4,9-10,12-14H2,1-3H3,(H,25,26,29).
What are the key properties of 2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 480.03 g/mol, XLogP of 4.04, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46028058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).