ethyl 2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C27H27N3O3S2 — CID 3166172

IUPACethyl 2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)nc3c(CC)cccc23)sc(C)c1C
InChIInChI=1S/C27H27N3O3S2/c1-5-18-13-10-14-20-23(18)29-24(19-11-8-7-9-12-19)30-25(20)34-15-21(31)28-26-22(27(32)33-6-2)16(3)17(4)35-26/h7-14H,5-6,15H2,1-4H3,(H,28,31)
InChIKeyOERTWBIDZQHVMY-UHFFFAOYSA-N
MW505.67 g/mol
LogP6.45
Rot. Bonds8

About ethyl 2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3166172) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is ethyl 2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID3166172
Molecular FormulaC27H27N3O3S2
Molecular Weight505.67 g/mol
Exact Mass505.15
IUPAC Nameethyl 2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)nc3c(CC)cccc23)sc(C)c1C
InChIInChI=1S/C27H27N3O3S2/c1-5-18-13-10-14-20-23(18)29-24(19-11-8-7-9-12-19)30-25(20)34-15-21(31)28-26-22(27(32)33-6-2)16(3)17(4)35-26/h7-14H,5-6,15H2,1-4H3,(H,28,31)
InChIKeyOERTWBIDZQHVMY-UHFFFAOYSA-N
XLogP6.45
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 3166174
2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 994841
ethyl 4,5-dimethyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 5138406
ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 1019649
ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19727436
ethyl 4,5-dimethyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2201127
ethyl 4-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 35177797
ethyl 4,5-dimethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2572914
methyl 2-[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7152360
ethyl 4,5-dimethyl-2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 1117445
ethyl 4,5-dimethyl-2-[[2-(5-phenyltetrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 9419839
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7546117

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 3166172) is ethyl 2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)nc3c(CC)cccc23)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is OERTWBIDZQHVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-5-18-13-10-14-20-23(18)29-24(19-11-8-7-9-12-19)30-25(20)34-15-21(31)28-26-22(27(32)33-6-2)16(3)17(4)35-26/h7-14H,5-6,15H2,1-4H3,(H,28,31).
What are the key properties of ethyl 2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 505.67 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3166172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).