2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H19N3O4S — CID 7474786

IUPAC2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CCCC2
InChIInChI=1S/C16H19N3O4S/c1-17-15(23)14-9-4-2-3-5-10(9)24-16(14)18-11(20)8-19-12(21)6-7-13(19)22/h2-8H2,1H3,(H,17,23)(H,18,20)
InChIKeyRWFCVXNHGYJJDU-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.07
Rot. Bonds4

About 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 7474786) 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]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID7474786
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CCCC2
InChIInChI=1S/C16H19N3O4S/c1-17-15(23)14-9-4-2-3-5-10(9)24-16(14)18-11(20)8-19-12(21)6-7-13(19)22/h2-8H2,1H3,(H,17,23)(H,18,20)
InChIKeyRWFCVXNHGYJJDU-UHFFFAOYSA-N
XLogP1.07
TPSA95.58 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 ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(butanoylamino)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474783
N-methyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68909831
N-methyl-2-(3-phenylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7195556
2-(cyclopropanecarbonylamino)-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475021
ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17034983
N-methyl-2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475042
N-methyl-2-[[2-[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 59520522
2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-methylthiophene-3-carboxamide
CID 5310046
(6S)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474877
ethyl 2-[[2-[(2R,6S)-2,6-dimethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2148242
methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7136089
ethyl N-[(6R)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521840

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 7474786) is 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CNC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CCCC2.
What is the InChIKey of 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RWFCVXNHGYJJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-17-15(23)14-9-4-2-3-5-10(9)24-16(14)18-11(20)8-19-12(21)6-7-13(19)22/h2-8H2,1H3,(H,17,23)(H,18,20).
What are the key properties of 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 349.41 g/mol, XLogP of 1.07, 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]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 7474786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).