2-[[2-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2-oxoethyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid

C19H14N2O3S3 — CID 87088218

IUPAC2-[[2-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2-oxoethyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCC(=O)c2ccc(-c3cc4ccccc4s3)s2)sc1C(=O)O
InChIInChI=1S/C19H14N2O3S3/c1-10-17(18(23)24)27-19(21-10)20-9-12(22)14-6-7-15(26-14)16-8-11-4-2-3-5-13(11)25-16/h2-8H,9H2,1H3,(H,20,21)(H,23,24)
InChIKeyBAJVTTRFQIRLBY-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.39
Rot. Bonds6

About 2-[[2-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2-oxoethyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[2-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2-oxoethyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 87088218) has the molecular formula C19H14N2O3S3 and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[[2-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2-oxoethyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2-oxoethyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID87088218
Molecular FormulaC19H14N2O3S3
Molecular Weight414.53 g/mol
Exact Mass414.02
IUPAC Name2-[[2-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2-oxoethyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCC(=O)c2ccc(-c3cc4ccccc4s3)s2)sc1C(=O)O
InChIInChI=1S/C19H14N2O3S3/c1-10-17(18(23)24)27-19(21-10)20-9-12(22)14-6-7-15(26-14)16-8-11-4-2-3-5-13(11)25-16/h2-8H,9H2,1H3,(H,20,21)(H,23,24)
InChIKeyBAJVTTRFQIRLBY-UHFFFAOYSA-N
XLogP5.39
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2-oxoethyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[2-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2-oxoethyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 87088218) is 2-[[2-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2-oxoethyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2-oxoethyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[2-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2-oxoethyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(NCC(=O)c2ccc(-c3cc4ccccc4s3)s2)sc1C(=O)O.
What is the InChIKey of 2-[[2-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2-oxoethyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is BAJVTTRFQIRLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S3/c1-10-17(18(23)24)27-19(21-10)20-9-12(22)14-6-7-15(26-14)16-8-11-4-2-3-5-13(11)25-16/h2-8H,9H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 2-[[2-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2-oxoethyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[2-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2-oxoethyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 414.53 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2-oxoethyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 87088218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).