[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate

C17H18N2O4S2 — CID 2411809

IUPAC[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESNC(=O)c1c(NC(=O)COC(=O)Cc2ccsc2)sc2c1CCCC2
InChIInChI=1S/C17H18N2O4S2/c18-16(22)15-11-3-1-2-4-12(11)25-17(15)19-13(20)8-23-14(21)7-10-5-6-24-9-10/h5-6,9H,1-4,7-8H2,(H2,18,22)(H,19,20)
InChIKeyRJICYBXRQAOCST-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.51
Rot. Bonds6

About [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 2411809) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID2411809
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESNC(=O)c1c(NC(=O)COC(=O)Cc2ccsc2)sc2c1CCCC2
InChIInChI=1S/C17H18N2O4S2/c18-16(22)15-11-3-1-2-4-12(11)25-17(15)19-13(20)8-23-14(21)7-10-5-6-24-9-10/h5-6,9H,1-4,7-8H2,(H2,18,22)(H,19,20)
InChIKeyRJICYBXRQAOCST-UHFFFAOYSA-N
XLogP2.51
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate (CID 2411809) is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate is NC(=O)c1c(NC(=O)COC(=O)Cc2ccsc2)sc2c1CCCC2.
What is the InChIKey of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is RJICYBXRQAOCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c18-16(22)15-11-3-1-2-4-12(11)25-17(15)19-13(20)8-23-14(21)7-10-5-6-24-9-10/h5-6,9H,1-4,7-8H2,(H2,18,22)(H,19,20).
What are the key properties of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 378.48 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 2411809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).