N-[(1R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-thiophen-2-ylethyl]benzamide

C17H18N2O4S2 — CID 1257999

IUPACN-[(1R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-thiophen-2-ylethyl]benzamide
SMILESO=C(N[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C17H18N2O4S2/c20-15(14-7-4-9-24-14)16(18-13-8-10-25(22,23)11-13)19-17(21)12-5-2-1-3-6-12/h1-7,9,13,16,18H,8,10-11H2,(H,19,21)/t13-,16-/m1/s1
InChIKeyXBBJMTRPJFXMQC-CZUORRHYSA-N
MW378.48 g/mol
LogP1.46
Rot. Bonds6

About N-[(1R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-thiophen-2-ylethyl]benzamide

N-[(1R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-thiophen-2-ylethyl]benzamide (PubChem CID 1257999) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[(1R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-thiophen-2-ylethyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-thiophen-2-ylethyl]benzamide
PubChem CID1257999
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC NameN-[(1R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-thiophen-2-ylethyl]benzamide
SMILESO=C(N[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C17H18N2O4S2/c20-15(14-7-4-9-24-14)16(18-13-8-10-25(22,23)11-13)19-17(21)12-5-2-1-3-6-12/h1-7,9,13,16,18H,8,10-11H2,(H,19,21)/t13-,16-/m1/s1
InChIKeyXBBJMTRPJFXMQC-CZUORRHYSA-N
XLogP1.46
TPSA92.34 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 ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(1S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-phenylethyl]benzamide
CID 31725806
N-[(1R)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 51929199
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]thiophene-2-carboxamide
CID 113028610
N-[(1R)-1-(2-ethoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide
CID 1161225
N-[4-[[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide
CID 9142029
N-[2-(4-benzamidopiperidin-1-yl)-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 42931013
N-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 22830480
N-[1-(3-chloro-4-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide
CID 2918908
N-[(1R)-1-(5-chloro-2-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide
CID 1323835
(6R)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40999787

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-thiophen-2-ylethyl]benzamide?
The IUPAC name of N-[(1R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-thiophen-2-ylethyl]benzamide (CID 1257999) is N-[(1R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-thiophen-2-ylethyl]benzamide.
What is the SMILES notation for N-[(1R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-thiophen-2-ylethyl]benzamide?
The canonical SMILES for N-[(1R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-thiophen-2-ylethyl]benzamide is O=C(N[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)c1cccs1)c1ccccc1.
What is the InChIKey of N-[(1R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-thiophen-2-ylethyl]benzamide?
The InChIKey is XBBJMTRPJFXMQC-CZUORRHYSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c20-15(14-7-4-9-24-14)16(18-13-8-10-25(22,23)11-13)19-17(21)12-5-2-1-3-6-12/h1-7,9,13,16,18H,8,10-11H2,(H,19,21)/t13-,16-/m1/s1.
What are the key properties of N-[(1R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-thiophen-2-ylethyl]benzamide?
N-[(1R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-thiophen-2-ylethyl]benzamide has a molecular weight of 378.48 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-thiophen-2-ylethyl]benzamide is sourced from PubChem (CID 1257999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).