8-(4-aminophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C19H18N4OS — CID 135927924

IUPAC8-(4-aminophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccc(N)cc4)cc32)c(=O)[nH]1
InChIInChI=1S/C19H18N4OS/c1-23(2)10-16-21-17-14-9-12(11-3-6-13(20)7-4-11)5-8-15(14)25-18(17)19(24)22-16/h3-9H,10,20H2,1-2H3,(H,21,22,24)
InChIKeyGXVGZXNLFFDMQG-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.45
Rot. Bonds3

About 8-(4-aminophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

8-(4-aminophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927924) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 8-(4-aminophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-(4-aminophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927924
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name8-(4-aminophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccc(N)cc4)cc32)c(=O)[nH]1
InChIInChI=1S/C19H18N4OS/c1-23(2)10-16-21-17-14-9-12(11-3-6-13(20)7-4-11)5-8-15(14)25-18(17)19(24)22-16/h3-9H,10,20H2,1-2H3,(H,21,22,24)
InChIKeyGXVGZXNLFFDMQG-UHFFFAOYSA-N
XLogP3.45
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzothienopyrimidinone deriv., 14d
CID 135927921
Benzothienopyrimidinone deriv., 14i
CID 135927923
Benzothienopyrimidinone deriv., 14a
CID 135927946
Benzothienopyrimidinone deriv., 20b
CID 135927973
8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 135566502
Benzothienopyrimidinone deriv., 14h
CID 135927950
Benzothienopyrimidinone deriv., 10b
CID 135856897
Benzothienopyrimidinone deriv., 9
CID 135927906
Benzothienopyrimidinone deriv., 10a
CID 135927911
Benzothienopyrimidinone deriv., 11a
CID 135927912
Benzothienopyrimidinone deriv., 14b
CID 135927920
Benzothienopyrimidinone deriv., 15a
CID 135927928

Frequently Asked Questions

What is the IUPAC name of 8-(4-aminophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-(4-aminophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927924) is 8-(4-aminophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-(4-aminophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-(4-aminophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(-c4ccc(N)cc4)cc32)c(=O)[nH]1.
What is the InChIKey of 8-(4-aminophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is GXVGZXNLFFDMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-23(2)10-16-21-17-14-9-12(11-3-6-13(20)7-4-11)5-8-15(14)25-18(17)19(24)22-16/h3-9H,10,20H2,1-2H3,(H,21,22,24).
What are the key properties of 8-(4-aminophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-(4-aminophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 350.45 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-aminophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).