ethyl 5-acetyl-4-methyl-2-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate

C22H21N7O4S — CID 19268965

IUPACethyl 5-acetyl-4-methyl-2-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(Cn3nnc(-c4ccccc4)n3)n2)sc(C(C)=O)c1C
InChIInChI=1S/C22H21N7O4S/c1-4-33-22(32)17-13(2)18(14(3)30)34-21(17)23-20(31)16-10-11-28(25-16)12-29-26-19(24-27-29)15-8-6-5-7-9-15/h5-11H,4,12H2,1-3H3,(H,23,31)
InChIKeyAQGCLWQZFFRFCS-UHFFFAOYSA-N
MW479.52 g/mol
LogP3.04
Rot. Bonds8

About ethyl 5-acetyl-4-methyl-2-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate

ethyl 5-acetyl-4-methyl-2-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 19268965) has the molecular formula C22H21N7O4S and a molecular weight of 479.52 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
PubChem CID19268965
Molecular FormulaC22H21N7O4S
Molecular Weight479.52 g/mol
Exact Mass479.14
IUPAC Nameethyl 5-acetyl-4-methyl-2-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(Cn3nnc(-c4ccccc4)n3)n2)sc(C(C)=O)c1C
InChIInChI=1S/C22H21N7O4S/c1-4-33-22(32)17-13(2)18(14(3)30)34-21(17)23-20(31)16-10-11-28(25-16)12-29-26-19(24-27-29)15-8-6-5-7-9-15/h5-11H,4,12H2,1-3H3,(H,23,31)
InChIKeyAQGCLWQZFFRFCS-UHFFFAOYSA-N
XLogP3.04
TPSA133.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

ethyl 5-acetyl-2-[[1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19271996
ethyl 5-acetyl-4-methyl-2-[(1-methylpyrazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 19262460
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1376783
ethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19264824
ethyl 2-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19271701
ethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19273411
ethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 19473350
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[1-(pyrazol-1-ylmethyl)pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19264515
ethyl 4,5-dimethyl-2-[[1-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19271096
diethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19277062
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 3-methyl-5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19275848

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate (CID 19268965) is ethyl 5-acetyl-4-methyl-2-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccn(Cn3nnc(-c4ccccc4)n3)n2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is AQGCLWQZFFRFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O4S/c1-4-33-22(32)17-13(2)18(14(3)30)34-21(17)23-20(31)16-10-11-28(25-16)12-29-26-19(24-27-29)15-8-6-5-7-9-15/h5-11H,4,12H2,1-3H3,(H,23,31).
What are the key properties of ethyl 5-acetyl-4-methyl-2-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 479.52 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19268965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).