N-benzyl-4-[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide

C24H21ClFN3O3S — CID 15988983

IUPACN-benzyl-4-[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide
SMILESO=C(CCCn1c(=O)c2sccc2n(Cc2c(F)cccc2Cl)c1=O)NCc1ccccc1
InChIInChI=1S/C24H21ClFN3O3S/c25-18-8-4-9-19(26)17(18)15-29-20-11-13-33-22(20)23(31)28(24(29)32)12-5-10-21(30)27-14-16-6-2-1-3-7-16/h1-4,6-9,11,13H,5,10,12,14-15H2,(H,27,30)
InChIKeyDGOJTWRWMLWWHR-UHFFFAOYSA-N
MW485.97 g/mol
LogP4.16
Rot. Bonds8

About N-benzyl-4-[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide

N-benzyl-4-[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide (PubChem CID 15988983) has the molecular formula C24H21ClFN3O3S and a molecular weight of 485.97 g/mol. Its IUPAC name is N-benzyl-4-[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide
PubChem CID15988983
Molecular FormulaC24H21ClFN3O3S
Molecular Weight485.97 g/mol
Exact Mass485.10
IUPAC NameN-benzyl-4-[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide
SMILESO=C(CCCn1c(=O)c2sccc2n(Cc2c(F)cccc2Cl)c1=O)NCc1ccccc1
InChIInChI=1S/C24H21ClFN3O3S/c25-18-8-4-9-19(26)17(18)15-29-20-11-13-33-22(20)23(31)28(24(29)32)12-5-10-21(30)27-14-16-6-2-1-3-7-16/h1-4,6-9,11,13H,5,10,12,14-15H2,(H,27,30)
InChIKeyDGOJTWRWMLWWHR-UHFFFAOYSA-N
XLogP4.16
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide?
The IUPAC name of N-benzyl-4-[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide (CID 15988983) is N-benzyl-4-[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide.
What is the SMILES notation for N-benzyl-4-[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide?
The canonical SMILES for N-benzyl-4-[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide is O=C(CCCn1c(=O)c2sccc2n(Cc2c(F)cccc2Cl)c1=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide?
The InChIKey is DGOJTWRWMLWWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O3S/c25-18-8-4-9-19(26)17(18)15-29-20-11-13-33-22(20)23(31)28(24(29)32)12-5-10-21(30)27-14-16-6-2-1-3-7-16/h1-4,6-9,11,13H,5,10,12,14-15H2,(H,27,30).
What are the key properties of N-benzyl-4-[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide?
N-benzyl-4-[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide has a molecular weight of 485.97 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide is sourced from PubChem (CID 15988983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).