8-chloro-2-[[2-(3-hydroxyphenyl)ethylamino]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C19H16ClN3O2S — CID 135927938

IUPAC8-chloro-2-[[2-(3-hydroxyphenyl)ethylamino]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNCCc2cccc(O)c2)nc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C19H16ClN3O2S/c20-12-4-5-15-14(9-12)17-18(26-15)19(25)23-16(22-17)10-21-7-6-11-2-1-3-13(24)8-11/h1-5,8-9,21,24H,6-7,10H2,(H,22,23,25)
InChIKeyHETRNUQWOLKNPR-UHFFFAOYSA-N
MW385.88 g/mol
LogP3.83
Rot. Bonds5

About 8-chloro-2-[[2-(3-hydroxyphenyl)ethylamino]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

8-chloro-2-[[2-(3-hydroxyphenyl)ethylamino]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927938) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is 8-chloro-2-[[2-(3-hydroxyphenyl)ethylamino]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-2-[[2-(3-hydroxyphenyl)ethylamino]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927938
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name8-chloro-2-[[2-(3-hydroxyphenyl)ethylamino]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNCCc2cccc(O)c2)nc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C19H16ClN3O2S/c20-12-4-5-15-14(9-12)17-18(26-15)19(25)23-16(22-17)10-21-7-6-11-2-1-3-13(24)8-11/h1-5,8-9,21,24H,6-7,10H2,(H,22,23,25)
InChIKeyHETRNUQWOLKNPR-UHFFFAOYSA-N
XLogP3.83
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzothienopyrimidinone deriv., 6n
CID 135927908
Benzothienopyrimidinone deriv., 14f
CID 135927949
[1]Benzothieno[3,2-d]pyrimidin-4(3H)-one, 2-[(dimethylamino)methyl]-8-(4-hydroxyphenyl)-
CID 135928469
Benzothienopyrimidinone deriv., 6p
CID 135927909
Benzothienopyrimidinone deriv., 6s
CID 135927910
Benzothienopyrimidinone deriv., 6m
CID 135927932
Benzothienopyrimidinone deriv., 6o
CID 135927933
Benzothienopyrimidinone deriv., 6q
CID 135927936
Benzothienopyrimidinone deriv., 6r
CID 135927937
2-[(3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 136389488
2-[(dimethylamino)methyl]-7-(3-hydroxyphenyl)-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one
CID 136389506
8-chloro-2-[2-(3-hydroxyanilino)ethyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 136409323

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[[2-(3-hydroxyphenyl)ethylamino]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-2-[[2-(3-hydroxyphenyl)ethylamino]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927938) is 8-chloro-2-[[2-(3-hydroxyphenyl)ethylamino]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-2-[[2-(3-hydroxyphenyl)ethylamino]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-2-[[2-(3-hydroxyphenyl)ethylamino]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(CNCCc2cccc(O)c2)nc2c1sc1ccc(Cl)cc12.
What is the InChIKey of 8-chloro-2-[[2-(3-hydroxyphenyl)ethylamino]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is HETRNUQWOLKNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c20-12-4-5-15-14(9-12)17-18(26-15)19(25)23-16(22-17)10-21-7-6-11-2-1-3-13(24)8-11/h1-5,8-9,21,24H,6-7,10H2,(H,22,23,25).
What are the key properties of 8-chloro-2-[[2-(3-hydroxyphenyl)ethylamino]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-chloro-2-[[2-(3-hydroxyphenyl)ethylamino]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 385.88 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[[2-(3-hydroxyphenyl)ethylamino]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).