[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate

C23H21N3O3S — CID 5021509

IUPAC[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)c2ccccc2n1
InChIInChI=1S/C23H21N3O3S/c1-13-7-8-16-18(11-24)22(30-20(16)9-13)26-21(27)12-29-23(28)17-10-14(2)25-19-6-4-3-5-15(17)19/h3-6,10,13H,7-9,12H2,1-2H3,(H,26,27)
InChIKeyDCMLVBLQTHKDMZ-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.40
Rot. Bonds4

About [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate

[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate (PubChem CID 5021509) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
PubChem CID5021509
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)c2ccccc2n1
InChIInChI=1S/C23H21N3O3S/c1-13-7-8-16-18(11-24)22(30-20(16)9-13)26-21(27)12-29-23(28)17-10-14(2)25-19-6-4-3-5-15(17)19/h3-6,10,13H,7-9,12H2,1-2H3,(H,26,27)
InChIKeyDCMLVBLQTHKDMZ-UHFFFAOYSA-N
XLogP4.40
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate (CID 5021509) is [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)c2ccccc2n1.
What is the InChIKey of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is DCMLVBLQTHKDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-13-7-8-16-18(11-24)22(30-20(16)9-13)26-21(27)12-29-23(28)17-10-14(2)25-19-6-4-3-5-15(17)19/h3-6,10,13H,7-9,12H2,1-2H3,(H,26,27).
What are the key properties of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate has a molecular weight of 419.51 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 5021509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).