3-methylsulfonyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylbenzamide

C18H19N3O4S2 — CID 135938047

IUPAC3-methylsulfonyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylbenzamide
SMILESCCCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H19N3O4S2/c1-3-8-21(11-15-19-14-7-9-26-16(14)17(22)20-15)18(23)12-5-4-6-13(10-12)27(2,24)25/h4-7,9-10H,3,8,11H2,1-2H3,(H,19,20,22)
InChIKeyQOQWOBBKBQZALC-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.44
Rot. Bonds6

About 3-methylsulfonyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylbenzamide

3-methylsulfonyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylbenzamide (PubChem CID 135938047) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylbenzamide
PubChem CID135938047
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Name3-methylsulfonyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylbenzamide
SMILESCCCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H19N3O4S2/c1-3-8-21(11-15-19-14-7-9-26-16(14)17(22)20-15)18(23)12-5-4-6-13(10-12)27(2,24)25/h4-7,9-10H,3,8,11H2,1-2H3,(H,19,20,22)
InChIKeyQOQWOBBKBQZALC-UHFFFAOYSA-N
XLogP2.44
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propyl-3-(4-sulfamoylphenyl)propanamide
CID 135955583
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 135992532
2-[[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-propylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135665494
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyridine-3-carboxamide
CID 135955535
N-methyl-4-[(E)-3-oxo-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]prop-1-enyl]benzamide
CID 135939382
3-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1-propylurea
CID 154834382
2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylacetamide
CID 135857813
N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide
CID 135893882
N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 137294343
N-(4-methylphenyl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]acetamide
CID 135957815
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777082
3-(benzenesulfonylmethyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-2-carboxamide
CID 135954329

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylbenzamide?
The IUPAC name of 3-methylsulfonyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylbenzamide (CID 135938047) is 3-methylsulfonyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylbenzamide.
What is the SMILES notation for 3-methylsulfonyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylbenzamide?
The canonical SMILES for 3-methylsulfonyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylbenzamide is CCCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 3-methylsulfonyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylbenzamide?
The InChIKey is QOQWOBBKBQZALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-3-8-21(11-15-19-14-7-9-26-16(14)17(22)20-15)18(23)12-5-4-6-13(10-12)27(2,24)25/h4-7,9-10H,3,8,11H2,1-2H3,(H,19,20,22).
What are the key properties of 3-methylsulfonyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylbenzamide?
3-methylsulfonyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylbenzamide has a molecular weight of 405.50 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylbenzamide is sourced from PubChem (CID 135938047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).