N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide

C19H17N3O3S — CID 75769612

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
SMILESN#Cc1c(NC(=O)CC2Oc3ccccc3NC2=O)sc2c1CCCC2
InChIInChI=1S/C19H17N3O3S/c20-10-12-11-5-1-4-8-16(11)26-19(12)22-17(23)9-15-18(24)21-13-6-2-3-7-14(13)25-15/h2-3,6-7,15H,1,4-5,8-9H2,(H,21,24)(H,22,23)
InChIKeyLTUKEUKAKURVGR-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.23
Rot. Bonds3

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide (PubChem CID 75769612) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
PubChem CID75769612
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
SMILESN#Cc1c(NC(=O)CC2Oc3ccccc3NC2=O)sc2c1CCCC2
InChIInChI=1S/C19H17N3O3S/c20-10-12-11-5-1-4-8-16(11)26-19(12)22-17(23)9-15-18(24)21-13-6-2-3-7-14(13)25-15/h2-3,6-7,15H,1,4-5,8-9H2,(H,21,24)(H,22,23)
InChIKeyLTUKEUKAKURVGR-UHFFFAOYSA-N
XLogP3.23
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 1230627
ethyl 2-[[2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 75769648
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(1,3-dioxan-2-yl)acetamide
CID 154756416
(2S,3S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7389850
(2R,3R)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7389845
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 5226173
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-phenylsulfanylacetamide
CID 2970530
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 46562184
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597202
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide (CID 75769612) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide is N#Cc1c(NC(=O)CC2Oc3ccccc3NC2=O)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The InChIKey is LTUKEUKAKURVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c20-10-12-11-5-1-4-8-16(11)26-19(12)22-17(23)9-15-18(24)21-13-6-2-3-7-14(13)25-15/h2-3,6-7,15H,1,4-5,8-9H2,(H,21,24)(H,22,23).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide has a molecular weight of 367.43 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide is sourced from PubChem (CID 75769612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).