2-[(3-hydroxyanilino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C21H15N3O2S2 — CID 135927971

IUPAC2-[(3-hydroxyanilino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(-c3ccsc3)cc12
InChIInChI=1S/C21H15N3O2S2/c25-15-3-1-2-14(9-15)22-10-18-23-19-16-8-12(13-6-7-27-11-13)4-5-17(16)28-20(19)21(26)24-18/h1-9,11,22,25H,10H2,(H,23,24,26)
InChIKeyVNMVTYUOFYWKCY-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.18
Rot. Bonds4

About 2-[(3-hydroxyanilino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

2-[(3-hydroxyanilino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927971) has the molecular formula C21H15N3O2S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[(3-hydroxyanilino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-hydroxyanilino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927971
Molecular FormulaC21H15N3O2S2
Molecular Weight405.50 g/mol
Exact Mass405.06
IUPAC Name2-[(3-hydroxyanilino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(-c3ccsc3)cc12
InChIInChI=1S/C21H15N3O2S2/c25-15-3-1-2-14(9-15)22-10-18-23-19-16-8-12(13-6-7-27-11-13)4-5-17(16)28-20(19)21(26)24-18/h1-9,11,22,25H,10H2,(H,23,24,26)
InChIKeyVNMVTYUOFYWKCY-UHFFFAOYSA-N
XLogP5.18
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3-hydroxyanilino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

Benzothienopyrimidinone deriv., 19a
CID 135921041
Benzothienopyrimidinone deriv., 6n
CID 135927908
Benzothienopyrimidinone deriv., 14f
CID 135927949
Benzothienopyrimidinone deriv., 14m
CID 135927952
Benzothienopyrimidinone deriv., 20c
CID 135927974
[1]Benzothieno[3,2-d]pyrimidin-4(3H)-one, 2-[(dimethylamino)methyl]-8-(4-hydroxyphenyl)-
CID 135928469
Benzothienopyrimidinone deriv., 6s
CID 135927910
Benzothienopyrimidinone deriv., 6q
CID 135927936
Benzothienopyrimidinone deriv., 6r
CID 135927937
Benzothienopyrimidinone deriv., 19c
CID 135927972
2-[(3-hydroxyanilino)methyl]-8-(trifluoromethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 136409274
8-bromo-2-[(4-fluoro-3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 136409324

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxyanilino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-hydroxyanilino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927971) is 2-[(3-hydroxyanilino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-hydroxyanilino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-hydroxyanilino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(-c3ccsc3)cc12.
What is the InChIKey of 2-[(3-hydroxyanilino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is VNMVTYUOFYWKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S2/c25-15-3-1-2-14(9-15)22-10-18-23-19-16-8-12(13-6-7-27-11-13)4-5-17(16)28-20(19)21(26)24-18/h1-9,11,22,25H,10H2,(H,23,24,26).
What are the key properties of 2-[(3-hydroxyanilino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(3-hydroxyanilino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 405.50 g/mol, XLogP of 5.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxyanilino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).