N-[(5S)-4-methoxy-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide

C16H16N2O5S2 — CID 70635820

IUPACN-[(5S)-4-methoxy-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide
SMILESCOC1(NC(=O)Cc2cccs2)C(=O)N2C3=C(CS[C@H]21)C(C)OC3=O
InChIInChI=1S/C16H16N2O5S2/c1-8-10-7-25-15-16(22-2,14(21)18(15)12(10)13(20)23-8)17-11(19)6-9-4-3-5-24-9/h3-5,8,15H,6-7H2,1-2H3,(H,17,19)/t8?,15-,16?/m0/s1
InChIKeyXTWORECHELAUQU-UXOZAMNOSA-N
MW380.45 g/mol
LogP0.86
Rot. Bonds4

About N-[(5S)-4-methoxy-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide

N-[(5S)-4-methoxy-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide (PubChem CID 70635820) has the molecular formula C16H16N2O5S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[(5S)-4-methoxy-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(5S)-4-methoxy-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide
PubChem CID70635820
Molecular FormulaC16H16N2O5S2
Molecular Weight380.45 g/mol
Exact Mass380.05
IUPAC NameN-[(5S)-4-methoxy-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide
SMILESCOC1(NC(=O)Cc2cccs2)C(=O)N2C3=C(CS[C@H]21)C(C)OC3=O
InChIInChI=1S/C16H16N2O5S2/c1-8-10-7-25-15-16(22-2,14(21)18(15)12(10)13(20)23-8)17-11(19)6-9-4-3-5-24-9/h3-5,8,15H,6-7H2,1-2H3,(H,17,19)/t8?,15-,16?/m0/s1
InChIKeyXTWORECHELAUQU-UXOZAMNOSA-N
XLogP0.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(5S)-4-methoxy-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide with MolForge

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Related Compounds

(6R)-7-methoxy-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70634448
(7S)-3-(hydroxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10484064
methyl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70637834
N-[(5S)-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide
CID 70636157
(7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 59168794
(7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate
CID 157254456
3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 172762418
acetyloxymethyl (6S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54349947
(6R)-3-(carbamoylsulfanylmethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88738216
disodium;[(6S,7S)-7-methoxy-8-oxo-2-phosphonato-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 70636389
sodium 3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23680390
carbamoyloxymethyl 7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69338435

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-4-methoxy-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(5S)-4-methoxy-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide (CID 70635820) is N-[(5S)-4-methoxy-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(5S)-4-methoxy-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(5S)-4-methoxy-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide is COC1(NC(=O)Cc2cccs2)C(=O)N2C3=C(CS[C@H]21)C(C)OC3=O.
What is the InChIKey of N-[(5S)-4-methoxy-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide?
The InChIKey is XTWORECHELAUQU-UXOZAMNOSA-N. The full InChI is InChI=1S/C16H16N2O5S2/c1-8-10-7-25-15-16(22-2,14(21)18(15)12(10)13(20)23-8)17-11(19)6-9-4-3-5-24-9/h3-5,8,15H,6-7H2,1-2H3,(H,17,19)/t8?,15-,16?/m0/s1.
What are the key properties of N-[(5S)-4-methoxy-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide?
N-[(5S)-4-methoxy-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide has a molecular weight of 380.45 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-4-methoxy-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 70635820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).