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

C22H24N4O2S — CID 135927970

IUPAC8-[4-(3-aminopropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccc(OCCCN)cc4)cc32)c(=O)[nH]1
InChIInChI=1S/C22H24N4O2S/c1-26(2)13-19-24-20-17-12-15(6-9-18(17)29-21(20)22(27)25-19)14-4-7-16(8-5-14)28-11-3-10-23/h4-9,12H,3,10-11,13,23H2,1-2H3,(H,24,25,27)
InChIKeyOKUXRVPIXCSROX-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.59
Rot. Bonds7

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

8-[4-(3-aminopropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927970) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 8-[4-(3-aminopropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-[4-(3-aminopropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927970
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name8-[4-(3-aminopropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccc(OCCCN)cc4)cc32)c(=O)[nH]1
InChIInChI=1S/C22H24N4O2S/c1-26(2)13-19-24-20-17-12-15(6-9-18(17)29-21(20)22(27)25-19)14-4-7-16(8-5-14)28-11-3-10-23/h4-9,12H,3,10-11,13,23H2,1-2H3,(H,24,25,27)
InChIKeyOKUXRVPIXCSROX-UHFFFAOYSA-N
XLogP3.59
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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., 18a
CID 135927969
Benzothienopyrimidinone deriv., 15c
CID 135927962
Benzothienopyrimidinone deriv., 14e
CID 135927948
Benzothienopyrimidinone deriv., 14l
CID 135927951
N-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 24816713
2-[[3-[(4-Methoxyphenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 15993384
N-(4-ethoxyphenyl)-2-(9-fluoro-2-methyl-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl)acetamide
CID 27372591
2-(9-fluoro-2-methyl-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl)-N-(3-methoxybenzyl)acetamide
CID 27372626

Frequently Asked Questions

What is the IUPAC name of 8-[4-(3-aminopropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-[4-(3-aminopropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927970) is 8-[4-(3-aminopropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-[4-(3-aminopropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-[4-(3-aminopropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(-c4ccc(OCCCN)cc4)cc32)c(=O)[nH]1.
What is the InChIKey of 8-[4-(3-aminopropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is OKUXRVPIXCSROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-26(2)13-19-24-20-17-12-15(6-9-18(17)29-21(20)22(27)25-19)14-4-7-16(8-5-14)28-11-3-10-23/h4-9,12H,3,10-11,13,23H2,1-2H3,(H,24,25,27).
What are the key properties of 8-[4-(3-aminopropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-[4-(3-aminopropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 408.53 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3-aminopropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).