4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(1-phenylethyl)cyclohexane-1-carboxamide

C22H25N3O3S — CID 15995107

IUPAC4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(1-phenylethyl)cyclohexane-1-carboxamide
SMILESCC(NC(=O)C1CCC(Cn2c(=O)[nH]c3ccsc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C22H25N3O3S/c1-14(16-5-3-2-4-6-16)23-20(26)17-9-7-15(8-10-17)13-25-21(27)19-18(11-12-29-19)24-22(25)28/h2-6,11-12,14-15,17H,7-10,13H2,1H3,(H,23,26)(H,24,28)
InChIKeyYIZCOLRWSBYJCW-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.44
Rot. Bonds5

About 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(1-phenylethyl)cyclohexane-1-carboxamide

4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(1-phenylethyl)cyclohexane-1-carboxamide (PubChem CID 15995107) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(1-phenylethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(1-phenylethyl)cyclohexane-1-carboxamide
PubChem CID15995107
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(1-phenylethyl)cyclohexane-1-carboxamide
SMILESCC(NC(=O)C1CCC(Cn2c(=O)[nH]c3ccsc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C22H25N3O3S/c1-14(16-5-3-2-4-6-16)23-20(26)17-9-7-15(8-10-17)13-25-21(27)19-18(11-12-29-19)24-22(25)28/h2-6,11-12,14-15,17H,7-10,13H2,1H3,(H,23,26)(H,24,28)
InChIKeyYIZCOLRWSBYJCW-UHFFFAOYSA-N
XLogP3.44
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(1-phenylethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(1-phenylethyl)cyclohexane-1-carboxamide (CID 15995107) is 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(1-phenylethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(1-phenylethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(1-phenylethyl)cyclohexane-1-carboxamide is CC(NC(=O)C1CCC(Cn2c(=O)[nH]c3ccsc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(1-phenylethyl)cyclohexane-1-carboxamide?
The InChIKey is YIZCOLRWSBYJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-14(16-5-3-2-4-6-16)23-20(26)17-9-7-15(8-10-17)13-25-21(27)19-18(11-12-29-19)24-22(25)28/h2-6,11-12,14-15,17H,7-10,13H2,1H3,(H,23,26)(H,24,28).
What are the key properties of 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(1-phenylethyl)cyclohexane-1-carboxamide?
4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(1-phenylethyl)cyclohexane-1-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(1-phenylethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 15995107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).