ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C23H25N3O3S2 — CID 41060609

IUPACethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)Sc2ncnc3ccccc23)sc2c1CCCCC2
InChIInChI=1S/C23H25N3O3S2/c1-3-29-23(28)19-16-10-5-4-6-12-18(16)31-22(19)26-20(27)14(2)30-21-15-9-7-8-11-17(15)24-13-25-21/h7-9,11,13-14H,3-6,10,12H2,1-2H3,(H,26,27)/t14-/m0/s1
InChIKeyZSSBNFVDXMSGFG-AWEZNQCLSA-N
MW455.61 g/mol
LogP5.26
Rot. Bonds6

About ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 41060609) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID41060609
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Nameethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)Sc2ncnc3ccccc23)sc2c1CCCCC2
InChIInChI=1S/C23H25N3O3S2/c1-3-29-23(28)19-16-10-5-4-6-12-18(16)31-22(19)26-20(27)14(2)30-21-15-9-7-8-11-17(15)24-13-25-21/h7-9,11,13-14H,3-6,10,12H2,1-2H3,(H,26,27)/t14-/m0/s1
InChIKeyZSSBNFVDXMSGFG-AWEZNQCLSA-N
XLogP5.26
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16832444
ethyl 2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3988348
ethyl 2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41072504
ethyl 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17271537
ethyl 2-[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4060084
ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18908714
ethyl 2-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42970037
ethyl 2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7157580
ethyl 2-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4622426
ethyl 2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 53292588
ethyl 2-[2-[[4-methyl-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5196592
ethyl 2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19317409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 41060609) is ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)Sc2ncnc3ccccc23)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is ZSSBNFVDXMSGFG-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-3-29-23(28)19-16-10-5-4-6-12-18(16)31-22(19)26-20(27)14(2)30-21-15-9-7-8-11-17(15)24-13-25-21/h7-9,11,13-14H,3-6,10,12H2,1-2H3,(H,26,27)/t14-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 455.61 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 41060609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).