N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide

C19H18N4O2S — CID 1230627

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
SMILESN#Cc1c(NC(=O)C[C@@H]2Nc3ccccc3NC2=O)sc2c1CCCC2
InChIInChI=1S/C19H18N4O2S/c20-10-12-11-5-1-4-8-16(11)26-19(12)23-17(24)9-15-18(25)22-14-7-3-2-6-13(14)21-15/h2-3,6-7,15,21H,1,4-5,8-9H2,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeyWXTQIJQJUMDDNO-HNNXBMFYSA-N
MW366.45 g/mol
LogP3.26
Rot. Bonds3

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide (PubChem CID 1230627) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
PubChem CID1230627
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
SMILESN#Cc1c(NC(=O)C[C@@H]2Nc3ccccc3NC2=O)sc2c1CCCC2
InChIInChI=1S/C19H18N4O2S/c20-10-12-11-5-1-4-8-16(11)26-19(12)23-17(24)9-15-18(25)22-14-7-3-2-6-13(14)21-15/h2-3,6-7,15,21H,1,4-5,8-9H2,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeyWXTQIJQJUMDDNO-HNNXBMFYSA-N
XLogP3.26
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.26
H-Bond Donors ≤ 53
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-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 75769612
N-(2-cyanophenyl)-2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 681566
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
methyl 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2919260
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(1,3-dioxan-2-yl)acetamide
CID 154756416
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
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 55418820
ethyl (6R)-6-methyl-2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1180046

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide?
The IUPAC name of 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) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide is N#Cc1c(NC(=O)C[C@@H]2Nc3ccccc3NC2=O)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide?
The InChIKey is WXTQIJQJUMDDNO-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c20-10-12-11-5-1-4-8-16(11)26-19(12)23-17(24)9-15-18(25)22-14-7-3-2-6-13(14)21-15/h2-3,6-7,15,21H,1,4-5,8-9H2,(H,22,25)(H,23,24)/t15-/m0/s1.
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide has a molecular weight of 366.45 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 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-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide is sourced from PubChem (CID 1230627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).