ethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate

C24H24Cl2N4O5S2 — CID 22196672

IUPACethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3sc4cc(Cl)ccc4c3Cl)CC2)sc(C(N)=O)c1C
InChIInChI=1S/C24H24Cl2N4O5S2/c1-3-35-24(34)17-12(2)19(21(27)32)37-22(17)28-16(31)11-29-6-8-30(9-7-29)23(33)20-18(26)14-5-4-13(25)10-15(14)36-20/h4-5,10H,3,6-9,11H2,1-2H3,(H2,27,32)(H,28,31)
InChIKeyMNDJQVRLYUBGRT-UHFFFAOYSA-N
MW583.52 g/mol
LogP4.25
Rot. Bonds7

About ethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 22196672) has the molecular formula C24H24Cl2N4O5S2 and a molecular weight of 583.52 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID22196672
Molecular FormulaC24H24Cl2N4O5S2
Molecular Weight583.52 g/mol
Exact Mass582.06
IUPAC Nameethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3sc4cc(Cl)ccc4c3Cl)CC2)sc(C(N)=O)c1C
InChIInChI=1S/C24H24Cl2N4O5S2/c1-3-35-24(34)17-12(2)19(21(27)32)37-22(17)28-16(31)11-29-6-8-30(9-7-29)23(33)20-18(26)14-5-4-13(25)10-15(14)36-20/h4-5,10H,3,6-9,11H2,1-2H3,(H2,27,32)(H,28,31)
InChIKeyMNDJQVRLYUBGRT-UHFFFAOYSA-N
XLogP4.25
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.52
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17378557
ethyl 5-carbamoyl-2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2461245
2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 22196717
N-(5-chloro-2-pyridinyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196762
N-(3-chlorophenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196684
2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 22196702
N-(3-cyanothiophen-2-yl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196757
methyl 5-carbamoyl-2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17279861
ethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 17379662
2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide
CID 22196687
N-(3-acetylphenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196721
ethyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 16554919

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 22196672) is ethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3sc4cc(Cl)ccc4c3Cl)CC2)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is MNDJQVRLYUBGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O5S2/c1-3-35-24(34)17-12(2)19(21(27)32)37-22(17)28-16(31)11-29-6-8-30(9-7-29)23(33)20-18(26)14-5-4-13(25)10-15(14)36-20/h4-5,10H,3,6-9,11H2,1-2H3,(H2,27,32)(H,28,31).
What are the key properties of ethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 583.52 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 22196672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).