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

C19H16ClN3OS — CID 135927921

IUPAC8-(3-chlorophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4cccc(Cl)c4)cc32)c(=O)[nH]1
InChIInChI=1S/C19H16ClN3OS/c1-23(2)10-16-21-17-14-9-12(11-4-3-5-13(20)8-11)6-7-15(14)25-18(17)19(24)22-16/h3-9H,10H2,1-2H3,(H,21,22,24)
InChIKeyCDTJUEGCVWKCSA-UHFFFAOYSA-N
MW369.88 g/mol
LogP4.52
Rot. Bonds3

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

8-(3-chlorophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927921) has the molecular formula C19H16ClN3OS and a molecular weight of 369.88 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-(3-chlorophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927921
Molecular FormulaC19H16ClN3OS
Molecular Weight369.88 g/mol
Exact Mass369.07
IUPAC Name8-(3-chlorophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4cccc(Cl)c4)cc32)c(=O)[nH]1
InChIInChI=1S/C19H16ClN3OS/c1-23(2)10-16-21-17-14-9-12(11-4-3-5-13(20)8-11)6-7-15(14)25-18(17)19(24)22-16/h3-9H,10H2,1-2H3,(H,21,22,24)
InChIKeyCDTJUEGCVWKCSA-UHFFFAOYSA-N
XLogP4.52
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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., 6a
CID 135856854
Benzothienopyrimidinone deriv., 6b
CID 135856859
Benzothienopyrimidinone deriv., 6d
CID 135856860
Benzothienopyrimidinone deriv., 6l
CID 135856881
Benzothienopyrimidinone deriv., 6h
CID 135856896
Benzothienopyrimidinone deriv., 10b
CID 135856897
Benzothienopyrimidinone deriv., 6i
CID 135856912

Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-(3-chlorophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927921) is 8-(3-chlorophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-(3-chlorophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-(3-chlorophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(-c4cccc(Cl)c4)cc32)c(=O)[nH]1.
What is the InChIKey of 8-(3-chlorophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is CDTJUEGCVWKCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3OS/c1-23(2)10-16-21-17-14-9-12(11-4-3-5-13(20)8-11)6-7-15(14)25-18(17)19(24)22-16/h3-9H,10H2,1-2H3,(H,21,22,24).
What are the key properties of 8-(3-chlorophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-(3-chlorophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 369.88 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).