N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(furan-2-ylmethyl)oxamide

C17H17N3O3S — CID 2978810

IUPACN'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(furan-2-ylmethyl)oxamide
SMILESCC1CCc2c(sc(NC(=O)C(=O)NCc3ccco3)c2C#N)C1
InChIInChI=1S/C17H17N3O3S/c1-10-4-5-12-13(8-18)17(24-14(12)7-10)20-16(22)15(21)19-9-11-3-2-6-23-11/h2-3,6,10H,4-5,7,9H2,1H3,(H,19,21)(H,20,22)
InChIKeyWUKRIAWNKPTBKN-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.59
Rot. Bonds3

About N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(furan-2-ylmethyl)oxamide

N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(furan-2-ylmethyl)oxamide (PubChem CID 2978810) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(furan-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(furan-2-ylmethyl)oxamide
PubChem CID2978810
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC NameN'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(furan-2-ylmethyl)oxamide
SMILESCC1CCc2c(sc(NC(=O)C(=O)NCc3ccco3)c2C#N)C1
InChIInChI=1S/C17H17N3O3S/c1-10-4-5-12-13(8-18)17(24-14(12)7-10)20-16(22)15(21)19-9-11-3-2-6-23-11/h2-3,6,10H,4-5,7,9H2,1H3,(H,19,21)(H,20,22)
InChIKeyWUKRIAWNKPTBKN-UHFFFAOYSA-N
XLogP2.59
TPSA95.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)furan-2-carboxamide
CID 902868
N-(2-Furylmethyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1278238
N-(3-cyano-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)furan-2-carboxamide
CID 661197
N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 7190235
N-(3-cyano-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-yl)-2-furamide
CID 651143
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 722352
3-[(Furan-2-ylmethyl)amino]-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonitrile
CID 2820775
2-{3-[(Furan-2-ylmethyl)-carbamoyl]-propionylamino}-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 651229
Methyl (3-{[(2-furylmethyl)amino]carbonyl}-4,5,6,7-tetrahydro-1-benzothien-2-yl)carbamate
CID 1245066
N-(2-furylmethyl)-2-[(2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1329150
(2E)-N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))-3-(5-methyl(2-furyl))prop-2-enamide
CID 2104934
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide
CID 2899620

Frequently Asked Questions

What is the IUPAC name of N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(furan-2-ylmethyl)oxamide?
The IUPAC name of N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(furan-2-ylmethyl)oxamide (CID 2978810) is N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(furan-2-ylmethyl)oxamide.
What is the SMILES notation for N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(furan-2-ylmethyl)oxamide?
The canonical SMILES for N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(furan-2-ylmethyl)oxamide is CC1CCc2c(sc(NC(=O)C(=O)NCc3ccco3)c2C#N)C1.
What is the InChIKey of N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(furan-2-ylmethyl)oxamide?
The InChIKey is WUKRIAWNKPTBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-10-4-5-12-13(8-18)17(24-14(12)7-10)20-16(22)15(21)19-9-11-3-2-6-23-11/h2-3,6,10H,4-5,7,9H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(furan-2-ylmethyl)oxamide?
N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(furan-2-ylmethyl)oxamide has a molecular weight of 343.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(furan-2-ylmethyl)oxamide is sourced from PubChem (CID 2978810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).