2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C15H20N2O4S2 — CID 7222808

IUPAC2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C[C@@H]2CCS(=O)(=O)C2)sc2c1CCCC2
InChIInChI=1S/C15H20N2O4S2/c16-14(19)13-10-3-1-2-4-11(10)22-15(13)17-12(18)7-9-5-6-23(20,21)8-9/h9H,1-8H2,(H2,16,19)(H,17,18)/t9-/m0/s1
InChIKeyIUVDBPYXCFDWKM-VIFPVBQESA-N
MW356.47 g/mol
LogP1.49
Rot. Bonds4

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

2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 7222808) has the molecular formula C15H20N2O4S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID7222808
Molecular FormulaC15H20N2O4S2
Molecular Weight356.47 g/mol
Exact Mass356.09
IUPAC Name2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C[C@@H]2CCS(=O)(=O)C2)sc2c1CCCC2
InChIInChI=1S/C15H20N2O4S2/c16-14(19)13-10-3-1-2-4-11(10)22-15(13)17-12(18)7-9-5-6-23(20,21)8-9/h9H,1-8H2,(H2,16,19)(H,17,18)/t9-/m0/s1
InChIKeyIUVDBPYXCFDWKM-VIFPVBQESA-N
XLogP1.49
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

ethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7222727
(6S)-2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7222773
2-(3-cyclopentylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903693
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
2-[(2-cyclopentylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 54786366
2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
2-[(2-cyclopropylacetyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 155961441
2-[[2-(4-bromophenyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35524883
4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 4983110
5-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
CID 3629797
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 9207165
2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7370761

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 7222808) is 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)C[C@@H]2CCS(=O)(=O)C2)sc2c1CCCC2.
What is the InChIKey of 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is IUVDBPYXCFDWKM-VIFPVBQESA-N. The full InChI is InChI=1S/C15H20N2O4S2/c16-14(19)13-10-3-1-2-4-11(10)22-15(13)17-12(18)7-9-5-6-23(20,21)8-9/h9H,1-8H2,(H2,16,19)(H,17,18)/t9-/m0/s1.
What are the key properties of 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 7222808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).