4-methyl-7-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one

C25H21N3O4S2 — CID 42996951

IUPAC4-methyl-7-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one
SMILESCc1cc(=O)oc2cc(Oc3nc(CN4CCOCC4)nc4scc(-c5cccs5)c34)ccc12
InChIInChI=1S/C25H21N3O4S2/c1-15-11-22(29)32-19-12-16(4-5-17(15)19)31-24-23-18(20-3-2-10-33-20)14-34-25(23)27-21(26-24)13-28-6-8-30-9-7-28/h2-5,10-12,14H,6-9,13H2,1H3
InChIKeyYVZABUYXKJERBH-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.46
Rot. Bonds5

About 4-methyl-7-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one

4-methyl-7-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one (PubChem CID 42996951) has the molecular formula C25H21N3O4S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-methyl-7-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one
PubChem CID42996951
Molecular FormulaC25H21N3O4S2
Molecular Weight491.59 g/mol
Exact Mass491.10
IUPAC Name4-methyl-7-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one
SMILESCc1cc(=O)oc2cc(Oc3nc(CN4CCOCC4)nc4scc(-c5cccs5)c34)ccc12
InChIInChI=1S/C25H21N3O4S2/c1-15-11-22(29)32-19-12-16(4-5-17(15)19)31-24-23-18(20-3-2-10-33-20)14-34-25(23)27-21(26-24)13-28-6-8-30-9-7-28/h2-5,10-12,14H,6-9,13H2,1H3
InChIKeyYVZABUYXKJERBH-UHFFFAOYSA-N
XLogP5.46
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(2-fluorophenoxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 30225587
4-methyl-7-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one
CID 2686663
N-(2-methoxyethyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 9196239
4-[[4-(4-methylpiperidin-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 25489445
4-methyl-7-[[2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one
CID 2686659
4-[(4-phenoxy-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium
CID 9213381
3-[2-(4-ethoxyphenoxy)ethyl]-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 17398602
5-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-2,3-dihydroinden-1-one
CID 133486402
4-[[12-(4-chloro-3-methylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 2686794
2-(morpholin-4-ylmethyl)-N-(oxan-2-yloxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 47091036
N-methyl-4-[[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzamide
CID 17437411
4-[[5-phenyl-4-(2-propan-2-ylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 4842597

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one?
The IUPAC name of 4-methyl-7-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one (CID 42996951) is 4-methyl-7-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one.
What is the SMILES notation for 4-methyl-7-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one?
The canonical SMILES for 4-methyl-7-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one is Cc1cc(=O)oc2cc(Oc3nc(CN4CCOCC4)nc4scc(-c5cccs5)c34)ccc12.
What is the InChIKey of 4-methyl-7-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one?
The InChIKey is YVZABUYXKJERBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S2/c1-15-11-22(29)32-19-12-16(4-5-17(15)19)31-24-23-18(20-3-2-10-33-20)14-34-25(23)27-21(26-24)13-28-6-8-30-9-7-28/h2-5,10-12,14H,6-9,13H2,1H3.
What are the key properties of 4-methyl-7-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one?
4-methyl-7-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one has a molecular weight of 491.59 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one is sourced from PubChem (CID 42996951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).