2-[[2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H24N4O4S2 — CID 40873659

IUPAC2-[[2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(-c2csc3ncn(CC(=O)Nc4sc5c(c4C(N)=O)CCCC5)c(=O)c23)cc1
InChIInChI=1S/C25H24N4O4S2/c1-2-33-15-9-7-14(8-10-15)17-12-34-23-21(17)25(32)29(13-27-23)11-19(30)28-24-20(22(26)31)16-5-3-4-6-18(16)35-24/h7-10,12-13H,2-6,11H2,1H3,(H2,26,31)(H,28,30)
InChIKeyCEAXABMJWVSLEB-UHFFFAOYSA-N
MW508.63 g/mol
LogP4.20
Rot. Bonds7

About 2-[[2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 40873659) has the molecular formula C25H24N4O4S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 2-[[2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID40873659
Molecular FormulaC25H24N4O4S2
Molecular Weight508.63 g/mol
Exact Mass508.12
IUPAC Name2-[[2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(-c2csc3ncn(CC(=O)Nc4sc5c(c4C(N)=O)CCCC5)c(=O)c23)cc1
InChIInChI=1S/C25H24N4O4S2/c1-2-33-15-9-7-14(8-10-15)17-12-34-23-21(17)25(32)29(13-27-23)11-19(30)28-24-20(22(26)31)16-5-3-4-6-18(16)35-24/h7-10,12-13H,2-6,11H2,1H3,(H2,26,31)(H,28,30)
InChIKeyCEAXABMJWVSLEB-UHFFFAOYSA-N
XLogP4.20
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40873648
2-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40873667
2-[[2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40873663
ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 40823906
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
2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-propan-2-yloxyphenyl)acetamide
CID 40913605
cyclopentyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 1404961
ethyl 2-[[2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 44636499
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
5-(4-ethoxyphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708384
methyl 2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 38849309
methyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 38849108

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 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) is 2-[[2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccc(-c2csc3ncn(CC(=O)Nc4sc5c(c4C(N)=O)CCCC5)c(=O)c23)cc1.
What is the InChIKey of 2-[[2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CEAXABMJWVSLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S2/c1-2-33-15-9-7-14(8-10-15)17-12-34-23-21(17)25(32)29(13-27-23)11-19(30)28-24-20(22(26)31)16-5-3-4-6-18(16)35-24/h7-10,12-13H,2-6,11H2,1H3,(H2,26,31)(H,28,30).
What are the key properties of 2-[[2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 508.63 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 40873659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).