5-(4-chlorophenyl)-2-[[2-hydroxypropyl(prop-2-enyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C19H20ClN3O2S — CID 46151610

IUPAC5-(4-chlorophenyl)-2-[[2-hydroxypropyl(prop-2-enyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCN(Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1)CC(C)O
InChIInChI=1S/C19H20ClN3O2S/c1-3-8-23(9-12(2)24)10-16-21-18(25)17-15(11-26-19(17)22-16)13-4-6-14(20)7-5-13/h3-7,11-12,24H,1,8-10H2,2H3,(H,21,22,25)
InChIKeyKFMADDQAJMDAFR-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.67
Rot. Bonds7

About 5-(4-chlorophenyl)-2-[[2-hydroxypropyl(prop-2-enyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-chlorophenyl)-2-[[2-hydroxypropyl(prop-2-enyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46151610) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[2-hydroxypropyl(prop-2-enyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[2-hydroxypropyl(prop-2-enyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46151610
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC Name5-(4-chlorophenyl)-2-[[2-hydroxypropyl(prop-2-enyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCN(Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1)CC(C)O
InChIInChI=1S/C19H20ClN3O2S/c1-3-8-23(9-12(2)24)10-16-21-18(25)17-15(11-26-19(17)22-16)13-4-6-14(20)7-5-13/h3-7,11-12,24H,1,8-10H2,2H3,(H,21,22,25)
InChIKeyKFMADDQAJMDAFR-UHFFFAOYSA-N
XLogP3.67
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-2-[[(2-hydroxy-2-phenylethyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839587
5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195139
5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxypentyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195126
5-(3-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840119
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
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-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839999
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-(2,4-dimethylphenyl)-2-[[[(2S)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93196192
2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890377
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840020
2-[[2-hydroxyhex-5-enyl(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018830

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[2-hydroxypropyl(prop-2-enyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[2-hydroxypropyl(prop-2-enyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 46151610) is 5-(4-chlorophenyl)-2-[[2-hydroxypropyl(prop-2-enyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[2-hydroxypropyl(prop-2-enyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[2-hydroxypropyl(prop-2-enyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is C=CCN(Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1)CC(C)O.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[2-hydroxypropyl(prop-2-enyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KFMADDQAJMDAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c1-3-8-23(9-12(2)24)10-16-21-18(25)17-15(11-26-19(17)22-16)13-4-6-14(20)7-5-13/h3-7,11-12,24H,1,8-10H2,2H3,(H,21,22,25).
What are the key properties of 5-(4-chlorophenyl)-2-[[2-hydroxypropyl(prop-2-enyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-chlorophenyl)-2-[[2-hydroxypropyl(prop-2-enyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 389.91 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[2-hydroxypropyl(prop-2-enyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46151610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).