diethyl 3-methyl-5-[[2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate

C29H29N3O6S2 — CID 23410405

IUPACdiethyl 3-methyl-5-[[2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2cnc3scc(-c4ccc5c(c4)CCCC5)c3c2=O)c(C(=O)OCC)c1C
InChIInChI=1S/C29H29N3O6S2/c1-4-37-28(35)22-16(3)24(29(36)38-5-2)40-26(22)31-21(33)13-32-15-30-25-23(27(32)34)20(14-39-25)19-11-10-17-8-6-7-9-18(17)12-19/h10-12,14-15H,4-9,13H2,1-3H3,(H,31,33)
InChIKeySNEBIUGKXPNOLU-UHFFFAOYSA-N
MW579.70 g/mol
LogP5.37
Rot. Bonds8

About diethyl 3-methyl-5-[[2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 23410405) has the molecular formula C29H29N3O6S2 and a molecular weight of 579.70 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID23410405
Molecular FormulaC29H29N3O6S2
Molecular Weight579.70 g/mol
Exact Mass579.15
IUPAC Namediethyl 3-methyl-5-[[2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2cnc3scc(-c4ccc5c(c4)CCCC5)c3c2=O)c(C(=O)OCC)c1C
InChIInChI=1S/C29H29N3O6S2/c1-4-37-28(35)22-16(3)24(29(36)38-5-2)40-26(22)31-21(33)13-32-15-30-25-23(27(32)34)20(14-39-25)19-11-10-17-8-6-7-9-18(17)12-19/h10-12,14-15H,4-9,13H2,1-3H3,(H,31,33)
InChIKeySNEBIUGKXPNOLU-UHFFFAOYSA-N
XLogP5.37
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze diethyl 3-methyl-5-[[2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 40823906
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 28528137
diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2792344
2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 7710267
N-butan-2-yl-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 23410681
N-(3,4-dichlorophenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40873340
2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-(4-propan-2-yloxyphenyl)acetamide
CID 40913592
butan-2-yl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetate
CID 44636659
N-(2-methyl-6-propan-2-ylphenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 23410198
ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1191759
2-[[2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40873659
ethyl 6-methyl-2-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2791822

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 23410405) is diethyl 3-methyl-5-[[2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)Cn2cnc3scc(-c4ccc5c(c4)CCCC5)c3c2=O)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is SNEBIUGKXPNOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6S2/c1-4-37-28(35)22-16(3)24(29(36)38-5-2)40-26(22)31-21(33)13-32-15-30-25-23(27(32)34)20(14-39-25)19-11-10-17-8-6-7-9-18(17)12-19/h10-12,14-15H,4-9,13H2,1-3H3,(H,31,33).
What are the key properties of diethyl 3-methyl-5-[[2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 579.70 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 23410405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).