[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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Related Compounds

1-[4-(7-Thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 90644284
N-(4-{4-aminothieno[2,3-d]pyrimidin-5-yl}phenyl)benzamide
CID 25023775
N-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127025790
4-Fluoro-N-(6,7,8,9-tetrahydro-5H-10-thia-1,3-diaza-benzo[a]azulen-4-yl)-benzamide
CID 947221
1-(4-(6-Ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)-2-phenylethanone
CID 9969173
Biphenyl-4-yl(4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 10202847
3-(Dimethylamino)-11-(4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16118818
5-(1-Benzothiophen-5-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54584890
N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]thiophene-2-carboxamide
CID 162664594
N-[2-(dimethylamino)-5-[[11-[3-(dimethylamino)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]thiophene-2-carboxamide
CID 162672895
2-(6-Ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-phenylethanone
CID 696853
4-methyl-N-(6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-yl)benzamide
CID 930945

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).