4-[[1-[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide

C28H36N4O6S — CID 15988498

IUPAC4-[[1-[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
SMILESCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NCc3cccc(OC)c3OC)c2=O)CC1
InChIInChI=1S/C28H36N4O6S/c1-4-13-29-26(34)19-10-8-18(9-11-19)16-32-27(35)25-21(12-14-39-25)31(28(32)36)17-23(33)30-15-20-6-5-7-22(37-2)24(20)38-3/h5-7,12,14,18-19H,4,8-11,13,15-17H2,1-3H3,(H,29,34)(H,30,33)
InChIKeyWEYSXROVYGHCNZ-UHFFFAOYSA-N
MW556.69 g/mol
LogP2.89
Rot. Bonds11

About 4-[[1-[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide

4-[[1-[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide (PubChem CID 15988498) has the molecular formula C28H36N4O6S and a molecular weight of 556.69 g/mol. Its IUPAC name is 4-[[1-[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
PubChem CID15988498
Molecular FormulaC28H36N4O6S
Molecular Weight556.69 g/mol
Exact Mass556.24
IUPAC Name4-[[1-[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
SMILESCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NCc3cccc(OC)c3OC)c2=O)CC1
InChIInChI=1S/C28H36N4O6S/c1-4-13-29-26(34)19-10-8-18(9-11-19)16-32-27(35)25-21(12-14-39-25)31(28(32)36)17-23(33)30-15-20-6-5-7-22(37-2)24(20)38-3/h5-7,12,14,18-19H,4,8-11,13,15-17H2,1-3H3,(H,29,34)(H,30,33)
InChIKeyWEYSXROVYGHCNZ-UHFFFAOYSA-N
XLogP2.89
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[1-[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide with MolForge

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Related Compounds

4-[(2,4-dioxo-1-propylthieno[3,2-d]pyrimidin-3-yl)methyl]-N-propylcyclohexane-1-carboxamide
CID 46341744
4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
CID 20952422
4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 46341724
4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
CID 16875747
N-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 16813300
N-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 18592204
4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide
CID 16804753
4-[[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 18592307
N-[(2-chlorophenyl)methyl]-2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923538
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 16801024
N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 8721678
N-(3,4-dimethoxyphenyl)-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486215

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide?
The IUPAC name of 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) is 4-[[1-[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[1-[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[1-[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide is CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NCc3cccc(OC)c3OC)c2=O)CC1.
What is the InChIKey of 4-[[1-[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide?
The InChIKey is WEYSXROVYGHCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O6S/c1-4-13-29-26(34)19-10-8-18(9-11-19)16-32-27(35)25-21(12-14-39-25)31(28(32)36)17-23(33)30-15-20-6-5-7-22(37-2)24(20)38-3/h5-7,12,14,18-19H,4,8-11,13,15-17H2,1-3H3,(H,29,34)(H,30,33).
What are the key properties of 4-[[1-[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide?
4-[[1-[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide has a molecular weight of 556.69 g/mol, XLogP of 2.89, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide is sourced from PubChem (CID 15988498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).