[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

C22H20N4OS2 — CID 2796307

IUPAC[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C22H20N4OS2/c27-22(18-8-4-13-28-18)26-10-5-9-25(11-12-26)20-19-17(16-6-2-1-3-7-16)14-29-21(19)24-15-23-20/h1-4,6-8,13-15H,5,9-12H2
InChIKeyUYBXSKMNTSZFBK-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.77
Rot. Bonds3

About [4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (PubChem CID 2796307) has the molecular formula C22H20N4OS2 and a molecular weight of 420.56 g/mol. Its IUPAC name is [4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
PubChem CID2796307
Molecular FormulaC22H20N4OS2
Molecular Weight420.56 g/mol
Exact Mass420.11
IUPAC Name[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C22H20N4OS2/c27-22(18-8-4-13-28-18)26-10-5-9-25(11-12-26)20-19-17(16-6-2-1-3-7-16)14-29-21(19)24-15-23-20/h1-4,6-8,13-15H,5,9-12H2
InChIKeyUYBXSKMNTSZFBK-UHFFFAOYSA-N
XLogP4.77
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (CID 2796307) is [4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCCN(c2ncnc3scc(-c4ccccc4)c23)CC1.
What is the InChIKey of [4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The InChIKey is UYBXSKMNTSZFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS2/c27-22(18-8-4-13-28-18)26-10-5-9-25(11-12-26)20-19-17(16-6-2-1-3-7-16)14-29-21(19)24-15-23-20/h1-4,6-8,13-15H,5,9-12H2.
What are the key properties of [4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone has a molecular weight of 420.56 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2796307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).