N-(3-methoxypropyl)-2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C19H21N3O3S2 — CID 8929166

IUPACN-(3-methoxypropyl)-2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCOCCCNC(=O)CSCc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1
InChIInChI=1S/C19H21N3O3S2/c1-25-9-5-8-20-17(23)12-26-11-16-21-18(24)14-10-15(27-19(14)22-16)13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11-12H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyQAFHRCNOELSIAF-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.04
Rot. Bonds9

About N-(3-methoxypropyl)-2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

N-(3-methoxypropyl)-2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 8929166) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
PubChem CID8929166
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC NameN-(3-methoxypropyl)-2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCOCCCNC(=O)CSCc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1
InChIInChI=1S/C19H21N3O3S2/c1-25-9-5-8-20-17(23)12-26-11-16-21-18(24)14-10-15(27-19(14)22-16)13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11-12H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyQAFHRCNOELSIAF-UHFFFAOYSA-N
XLogP3.04
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.04
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

propan-2-yl 2-(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate
CID 2106367
N-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 51048465
N-(3-methoxypropyl)-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 55525874
2-[(pentylamino)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 39147152
2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide
CID 45495100
methyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate
CID 51048499
N-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24654491
N-(3-methoxypropyl)-2-phenylimidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 134798579
methyl (2R)-2-[[2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoate
CID 95395732
2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 35772636
2-[[ethyl(2-hydroxyethyl)amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110881274
N-[2-(4-fluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 26795947

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(3-methoxypropyl)-2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 8929166) is N-(3-methoxypropyl)-2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is COCCCNC(=O)CSCc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1.
What is the InChIKey of N-(3-methoxypropyl)-2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The InChIKey is QAFHRCNOELSIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-25-9-5-8-20-17(23)12-26-11-16-21-18(24)14-10-15(27-19(14)22-16)13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11-12H2,1H3,(H,20,23)(H,21,22,24).
What are the key properties of N-(3-methoxypropyl)-2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
N-(3-methoxypropyl)-2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 403.53 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 8929166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).