N-cyclohexyl-2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide

C22H25N3O4S — CID 15992630

IUPACN-cyclohexyl-2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)NC3CCCCC3)c2=O)cc1
InChIInChI=1S/C22H25N3O4S/c1-2-29-17-10-8-16(9-11-17)25-21(27)20-18(12-13-30-20)24(22(25)28)14-19(26)23-15-6-4-3-5-7-15/h8-13,15H,2-7,14H2,1H3,(H,23,26)
InChIKeyRRMAFMWJJBUPKF-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.06
Rot. Bonds6

About N-cyclohexyl-2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide

N-cyclohexyl-2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 15992630) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-cyclohexyl-2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID15992630
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-cyclohexyl-2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)NC3CCCCC3)c2=O)cc1
InChIInChI=1S/C22H25N3O4S/c1-2-29-17-10-8-16(9-11-17)25-21(27)20-18(12-13-30-20)24(22(25)28)14-19(26)23-15-6-4-3-5-7-15/h8-13,15H,2-7,14H2,1H3,(H,23,26)
InChIKeyRRMAFMWJJBUPKF-UHFFFAOYSA-N
XLogP3.06
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-cyclohexyl-2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (CID 15992630) is N-cyclohexyl-2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)NC3CCCCC3)c2=O)cc1.
What is the InChIKey of N-cyclohexyl-2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is RRMAFMWJJBUPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-2-29-17-10-8-16(9-11-17)25-21(27)20-18(12-13-30-20)24(22(25)28)14-19(26)23-15-6-4-3-5-7-15/h8-13,15H,2-7,14H2,1H3,(H,23,26).
What are the key properties of N-cyclohexyl-2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
N-cyclohexyl-2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 427.53 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 15992630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).