4-[[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide

C23H24F2N4O4S — CID 18592307

IUPAC4-[[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)CC1
InChIInChI=1S/C23H24F2N4O4S/c1-26-21(31)14-4-2-13(3-5-14)11-29-22(32)20-18(8-9-34-20)28(23(29)33)12-19(30)27-17-7-6-15(24)10-16(17)25/h6-10,13-14H,2-5,11-12H2,1H3,(H,26,31)(H,27,30)
InChIKeyDKEGVYMUIVMDDO-UHFFFAOYSA-N
MW490.53 g/mol
LogP2.69
Rot. Bonds6

About 4-[[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide

4-[[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 18592307) has the molecular formula C23H24F2N4O4S and a molecular weight of 490.53 g/mol. Its IUPAC name is 4-[[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide
PubChem CID18592307
Molecular FormulaC23H24F2N4O4S
Molecular Weight490.53 g/mol
Exact Mass490.15
IUPAC Name4-[[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)CC1
InChIInChI=1S/C23H24F2N4O4S/c1-26-21(31)14-4-2-13(3-5-14)11-29-22(32)20-18(8-9-34-20)28(23(29)33)12-19(30)27-17-7-6-15(24)10-16(17)25/h6-10,13-14H,2-5,11-12H2,1H3,(H,26,31)(H,27,30)
InChIKeyDKEGVYMUIVMDDO-UHFFFAOYSA-N
XLogP2.69
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 46341724
N-(2,4-difluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486103
N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 8721678
N-(2,4-difluorophenyl)-2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 22428228
N-(2,5-difluorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486318
4-[(2,4-dioxo-1-propylthieno[3,2-d]pyrimidin-3-yl)methyl]-N-propylcyclohexane-1-carboxamide
CID 46341744
N-(2,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 95113604
4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
CID 20952422
N-(2-chloro-5-fluorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922816
N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922656
4-[[1-[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
CID 15988498
4-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 42584674

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide (CID 18592307) is 4-[[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)CC1.
What is the InChIKey of 4-[[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is DKEGVYMUIVMDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O4S/c1-26-21(31)14-4-2-13(3-5-14)11-29-22(32)20-18(8-9-34-20)28(23(29)33)12-19(30)27-17-7-6-15(24)10-16(17)25/h6-10,13-14H,2-5,11-12H2,1H3,(H,26,31)(H,27,30).
What are the key properties of 4-[[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide?
4-[[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 490.53 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 18592307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).