2-[[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide

C27H21BrN4O3S2 — CID 23410526

IUPAC2-[[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide
SMILESCCc1sc2ncn(CC(=O)Nc3sc(-c4ccccc4)cc3C(N)=O)c(=O)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C27H21BrN4O3S2/c1-2-19-22(16-8-10-17(28)11-9-16)23-26(36-19)30-14-32(27(23)35)13-21(33)31-25-18(24(29)34)12-20(37-25)15-6-4-3-5-7-15/h3-12,14H,2,13H2,1H3,(H2,29,34)(H,31,33)
InChIKeyOZALPEVCMPEKIL-UHFFFAOYSA-N
MW593.53 g/mol
LogP5.92
Rot. Bonds7

About 2-[[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide

2-[[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide (PubChem CID 23410526) has the molecular formula C27H21BrN4O3S2 and a molecular weight of 593.53 g/mol. Its IUPAC name is 2-[[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide
PubChem CID23410526
Molecular FormulaC27H21BrN4O3S2
Molecular Weight593.53 g/mol
Exact Mass592.02
IUPAC Name2-[[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide
SMILESCCc1sc2ncn(CC(=O)Nc3sc(-c4ccccc4)cc3C(N)=O)c(=O)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C27H21BrN4O3S2/c1-2-19-22(16-8-10-17(28)11-9-16)23-26(36-19)30-14-32(27(23)35)13-21(33)31-25-18(24(29)34)12-20(37-25)15-6-4-3-5-7-15/h3-12,14H,2,13H2,1H3,(H2,29,34)(H,31,33)
InChIKeyOZALPEVCMPEKIL-UHFFFAOYSA-N
XLogP5.92
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.53
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-anilinophenyl)-2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 23410034
2-[[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide
CID 2076409
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylphenyl)acetamide
CID 23409364
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 28528240
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-nitrophenyl)acetamide
CID 23410152
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butan-2-ylacetamide
CID 23410685
N'-acetyl-2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetohydrazide
CID 23410252
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butylacetamide
CID 23410646
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-nitrophenyl)acetamide
CID 23409566
2-[[2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxamide
CID 27264548
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 23409468
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide
CID 23410605

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide?
The IUPAC name of 2-[[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide (CID 23410526) is 2-[[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide is CCc1sc2ncn(CC(=O)Nc3sc(-c4ccccc4)cc3C(N)=O)c(=O)c2c1-c1ccc(Br)cc1.
What is the InChIKey of 2-[[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide?
The InChIKey is OZALPEVCMPEKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN4O3S2/c1-2-19-22(16-8-10-17(28)11-9-16)23-26(36-19)30-14-32(27(23)35)13-21(33)31-25-18(24(29)34)12-20(37-25)15-6-4-3-5-7-15/h3-12,14H,2,13H2,1H3,(H2,29,34)(H,31,33).
What are the key properties of 2-[[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide?
2-[[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide has a molecular weight of 593.53 g/mol, XLogP of 5.92, 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-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide is sourced from PubChem (CID 23410526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).