3-[6-(2-chlorophenyl)-2,4-dioxo-3-[(4R)-2-oxoazepan-4-yl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile

C21H19ClN4O3S — CID 176878693

IUPAC3-[6-(2-chlorophenyl)-2,4-dioxo-3-[(4R)-2-oxoazepan-4-yl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCn1c(=O)n([C@@H]2CCCNC(=O)C2)c(=O)c2sc(-c3ccccc3Cl)cc21
InChIInChI=1S/C21H19ClN4O3S/c22-15-7-2-1-6-14(15)17-12-16-19(30-17)20(28)26(21(29)25(16)10-4-8-23)13-5-3-9-24-18(27)11-13/h1-2,6-7,12-13H,3-5,9-11H2,(H,24,27)/t13-/m1/s1
InChIKeyPZYRGWIHYUQQGH-CYBMUJFWSA-N
MW442.93 g/mol
LogP3.30
Rot. Bonds4

About 3-[6-(2-chlorophenyl)-2,4-dioxo-3-[(4R)-2-oxoazepan-4-yl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chlorophenyl)-2,4-dioxo-3-[(4R)-2-oxoazepan-4-yl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 176878693) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is 3-[6-(2-chlorophenyl)-2,4-dioxo-3-[(4R)-2-oxoazepan-4-yl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(2-chlorophenyl)-2,4-dioxo-3-[(4R)-2-oxoazepan-4-yl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID176878693
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC Name3-[6-(2-chlorophenyl)-2,4-dioxo-3-[(4R)-2-oxoazepan-4-yl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCn1c(=O)n([C@@H]2CCCNC(=O)C2)c(=O)c2sc(-c3ccccc3Cl)cc21
InChIInChI=1S/C21H19ClN4O3S/c22-15-7-2-1-6-14(15)17-12-16-19(30-17)20(28)26(21(29)25(16)10-4-8-23)13-5-3-9-24-18(27)11-13/h1-2,6-7,12-13H,3-5,9-11H2,(H,24,27)/t13-/m1/s1
InChIKeyPZYRGWIHYUQQGH-CYBMUJFWSA-N
XLogP3.30
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chlorophenyl)-2,4-dioxo-3-[(4R)-2-oxoazepan-4-yl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-(2-chlorophenyl)-2,4-dioxo-3-[(4R)-2-oxoazepan-4-yl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 176878693) is 3-[6-(2-chlorophenyl)-2,4-dioxo-3-[(4R)-2-oxoazepan-4-yl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-(2-chlorophenyl)-2,4-dioxo-3-[(4R)-2-oxoazepan-4-yl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(2-chlorophenyl)-2,4-dioxo-3-[(4R)-2-oxoazepan-4-yl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile is N#CCCn1c(=O)n([C@@H]2CCCNC(=O)C2)c(=O)c2sc(-c3ccccc3Cl)cc21.
What is the InChIKey of 3-[6-(2-chlorophenyl)-2,4-dioxo-3-[(4R)-2-oxoazepan-4-yl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is PZYRGWIHYUQQGH-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c22-15-7-2-1-6-14(15)17-12-16-19(30-17)20(28)26(21(29)25(16)10-4-8-23)13-5-3-9-24-18(27)11-13/h1-2,6-7,12-13H,3-5,9-11H2,(H,24,27)/t13-/m1/s1.
What are the key properties of 3-[6-(2-chlorophenyl)-2,4-dioxo-3-[(4R)-2-oxoazepan-4-yl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-(2-chlorophenyl)-2,4-dioxo-3-[(4R)-2-oxoazepan-4-yl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 442.93 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chlorophenyl)-2,4-dioxo-3-[(4R)-2-oxoazepan-4-yl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 176878693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).