1-[(4-chlorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione

C17H17ClN2O3S — CID 6486350

IUPAC1-[(4-chlorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOCCCn1c(=O)c2sccc2n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C17H17ClN2O3S/c1-23-9-2-8-19-16(21)15-14(7-10-24-15)20(17(19)22)11-12-3-5-13(18)6-4-12/h3-7,10H,2,8-9,11H2,1H3
InChIKeyVFTZJVSKXPMSSI-UHFFFAOYSA-N
MW364.85 g/mol
LogP2.96
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione

1-[(4-chlorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 6486350) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID6486350
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOCCCn1c(=O)c2sccc2n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C17H17ClN2O3S/c1-23-9-2-8-19-16(21)15-14(7-10-24-15)20(17(19)22)11-12-3-5-13(18)6-4-12/h3-7,10H,2,8-9,11H2,1H3
InChIKeyVFTZJVSKXPMSSI-UHFFFAOYSA-N
XLogP2.96
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione (CID 6486350) is 1-[(4-chlorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione is COCCCn1c(=O)c2sccc2n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is VFTZJVSKXPMSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-23-9-2-8-19-16(21)15-14(7-10-24-15)20(17(19)22)11-12-3-5-13(18)6-4-12/h3-7,10H,2,8-9,11H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 364.85 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 6486350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).