ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H23N3O4S — CID 4809011

IUPACethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cnc3ccccc3c2=O)sc2c1CCC(C)C2
InChIInChI=1S/C22H23N3O4S/c1-3-29-22(28)19-15-9-8-13(2)10-17(15)30-20(19)24-18(26)11-25-12-23-16-7-5-4-6-14(16)21(25)27/h4-7,12-13H,3,8-11H2,1-2H3,(H,24,26)
InChIKeyMKBSTWHEHIBBJY-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.40
Rot. Bonds5

About ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4809011) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4809011
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Nameethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cnc3ccccc3c2=O)sc2c1CCC(C)C2
InChIInChI=1S/C22H23N3O4S/c1-3-29-22(28)19-15-9-8-13(2)10-17(15)30-20(19)24-18(26)11-25-12-23-16-7-5-4-6-14(16)21(25)27/h4-7,12-13H,3,8-11H2,1-2H3,(H,24,26)
InChIKeyMKBSTWHEHIBBJY-UHFFFAOYSA-N
XLogP3.40
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl (6S)-6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9369360
ethyl (6R)-6-methyl-2-[[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1189391
ethyl 6,6-dioxo-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 16602862
ethyl 6-methyl-2-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2791822
ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 645408
ethyl (6S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41179959
methyl (6S)-6-methyl-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9372707
ethyl 4,5-dimethyl-2-[[2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate
CID 1191473
ethyl (6S)-6-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2139622
ethyl 6-methyl-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 71296834
ethyl 4-cyclopropyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 27687072
ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46302476

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4809011) is ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2cnc3ccccc3c2=O)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MKBSTWHEHIBBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-3-29-22(28)19-15-9-8-13(2)10-17(15)30-20(19)24-18(26)11-25-12-23-16-7-5-4-6-14(16)21(25)27/h4-7,12-13H,3,8-11H2,1-2H3,(H,24,26).
What are the key properties of ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4809011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).