2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C16H19N3O4S — CID 4580816

IUPAC2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CCCCC2
InChIInChI=1S/C16H19N3O4S/c17-15(23)14-9-4-2-1-3-5-10(9)24-16(14)18-11(20)8-19-12(21)6-7-13(19)22/h1-8H2,(H2,17,23)(H,18,20)
InChIKeySJNGEZAFEFDTMH-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.20
Rot. Bonds4

About 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 4580816) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID4580816
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CCCCC2
InChIInChI=1S/C16H19N3O4S/c17-15(23)14-9-4-2-1-3-5-10(9)24-16(14)18-11(20)8-19-12(21)6-7-13(19)22/h1-8H2,(H2,17,23)(H,18,20)
InChIKeySJNGEZAFEFDTMH-UHFFFAOYSA-N
XLogP1.20
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 4580816) is 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CCCCC2.
What is the InChIKey of 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is SJNGEZAFEFDTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c17-15(23)14-9-4-2-1-3-5-10(9)24-16(14)18-11(20)8-19-12(21)6-7-13(19)22/h1-8H2,(H2,17,23)(H,18,20).
What are the key properties of 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 349.41 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 4580816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).