2-[[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide

C27H22N4O3S2 — CID 2076409

IUPAC2-[[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide
SMILESCCc1ccc(-c2csc3ncn(CC(=O)Nc4sc(-c5ccccc5)cc4C(N)=O)c(=O)c23)cc1
InChIInChI=1S/C27H22N4O3S2/c1-2-16-8-10-17(11-9-16)20-14-35-26-23(20)27(34)31(15-29-26)13-22(32)30-25-19(24(28)33)12-21(36-25)18-6-4-3-5-7-18/h3-12,14-15H,2,13H2,1H3,(H2,28,33)(H,30,32)
InChIKeyVWHJJTSICRZCOO-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.15
Rot. Bonds7

About 2-[[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide

2-[[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide (PubChem CID 2076409) has the molecular formula C27H22N4O3S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide
PubChem CID2076409
Molecular FormulaC27H22N4O3S2
Molecular Weight514.63 g/mol
Exact Mass514.11
IUPAC Name2-[[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide
SMILESCCc1ccc(-c2csc3ncn(CC(=O)Nc4sc(-c5ccccc5)cc4C(N)=O)c(=O)c23)cc1
InChIInChI=1S/C27H22N4O3S2/c1-2-16-8-10-17(11-9-16)20-14-35-26-23(20)27(34)31(15-29-26)13-22(32)30-25-19(24(28)33)12-21(36-25)18-6-4-3-5-7-18/h3-12,14-15H,2,13H2,1H3,(H2,28,33)(H,30,32)
InChIKeyVWHJJTSICRZCOO-UHFFFAOYSA-N
XLogP5.15
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide with MolForge

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Related Compounds

2-[[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide
CID 23410526
N-(2,6-diethylphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7674366
5-(4-ethylphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708377
N-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40874829
N-(4-ethylphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 992632
N-(2-methylphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 1404117
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 28527645
3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 724930
ethyl 4-(4-methylphenyl)-2-[[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 44636762
propyl 4-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 40883547
ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883744
2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 731332

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide?
The IUPAC name of 2-[[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide (CID 2076409) is 2-[[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide is CCc1ccc(-c2csc3ncn(CC(=O)Nc4sc(-c5ccccc5)cc4C(N)=O)c(=O)c23)cc1.
What is the InChIKey of 2-[[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide?
The InChIKey is VWHJJTSICRZCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3S2/c1-2-16-8-10-17(11-9-16)20-14-35-26-23(20)27(34)31(15-29-26)13-22(32)30-25-19(24(28)33)12-21(36-25)18-6-4-3-5-7-18/h3-12,14-15H,2,13H2,1H3,(H2,28,33)(H,30,32).
What are the key properties of 2-[[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide?
2-[[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide is sourced from PubChem (CID 2076409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).