2-[2,4-dioxo-3-(2-oxoazepan-4-yl)-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile

C20H18N4O4S — CID 177217881

IUPAC2-[2,4-dioxo-3-(2-oxoazepan-4-yl)-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(-c2cc3[nH]c(=O)n(C4CCCNC(=O)C4)c(=O)c3s2)c1
InChIInChI=1S/C20H18N4O4S/c1-28-13-5-4-11(10-21)14(8-13)16-9-15-18(29-16)19(26)24(20(27)23-15)12-3-2-6-22-17(25)7-12/h4-5,8-9,12H,2-3,6-7H2,1H3,(H,22,25)(H,23,27)
InChIKeyRWZMRYMBOMJFFJ-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.14
Rot. Bonds3

About 2-[2,4-dioxo-3-(2-oxoazepan-4-yl)-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile

2-[2,4-dioxo-3-(2-oxoazepan-4-yl)-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile (PubChem CID 177217881) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-(2-oxoazepan-4-yl)-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[2,4-dioxo-3-(2-oxoazepan-4-yl)-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
PubChem CID177217881
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name2-[2,4-dioxo-3-(2-oxoazepan-4-yl)-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(-c2cc3[nH]c(=O)n(C4CCCNC(=O)C4)c(=O)c3s2)c1
InChIInChI=1S/C20H18N4O4S/c1-28-13-5-4-11(10-21)14(8-13)16-9-15-18(29-16)19(26)24(20(27)23-15)12-3-2-6-22-17(25)7-12/h4-5,8-9,12H,2-3,6-7H2,1H3,(H,22,25)(H,23,27)
InChIKeyRWZMRYMBOMJFFJ-UHFFFAOYSA-N
XLogP2.14
TPSA116.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-3-(2-oxoazepan-4-yl)-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The IUPAC name of 2-[2,4-dioxo-3-(2-oxoazepan-4-yl)-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile (CID 177217881) is 2-[2,4-dioxo-3-(2-oxoazepan-4-yl)-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[2,4-dioxo-3-(2-oxoazepan-4-yl)-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The canonical SMILES for 2-[2,4-dioxo-3-(2-oxoazepan-4-yl)-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile is COc1ccc(C#N)c(-c2cc3[nH]c(=O)n(C4CCCNC(=O)C4)c(=O)c3s2)c1.
What is the InChIKey of 2-[2,4-dioxo-3-(2-oxoazepan-4-yl)-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The InChIKey is RWZMRYMBOMJFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-28-13-5-4-11(10-21)14(8-13)16-9-15-18(29-16)19(26)24(20(27)23-15)12-3-2-6-22-17(25)7-12/h4-5,8-9,12H,2-3,6-7H2,1H3,(H,22,25)(H,23,27).
What are the key properties of 2-[2,4-dioxo-3-(2-oxoazepan-4-yl)-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
2-[2,4-dioxo-3-(2-oxoazepan-4-yl)-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile has a molecular weight of 410.46 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-3-(2-oxoazepan-4-yl)-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile is sourced from PubChem (CID 177217881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).