N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethoxy)-3-ethoxybenzamide

C19H18F2N2O3S — CID 4867897

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethoxy)-3-ethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OC(F)F
InChIInChI=1S/C19H18F2N2O3S/c1-2-25-15-9-11(7-8-14(15)26-19(20)21)17(24)23-18-13(10-22)12-5-3-4-6-16(12)27-18/h7-9,19H,2-6H2,1H3,(H,23,24)
InChIKeyGRDWQJXEEGRBIV-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.75
Rot. Bonds6

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethoxy)-3-ethoxybenzamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethoxy)-3-ethoxybenzamide (PubChem CID 4867897) has the molecular formula C19H18F2N2O3S and a molecular weight of 392.43 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethoxy)-3-ethoxybenzamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethoxy)-3-ethoxybenzamide
PubChem CID4867897
Molecular FormulaC19H18F2N2O3S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethoxy)-3-ethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OC(F)F
InChIInChI=1S/C19H18F2N2O3S/c1-2-25-15-9-11(7-8-14(15)26-19(20)21)17(24)23-18-13(10-22)12-5-3-4-6-16(12)27-18/h7-9,19H,2-6H2,1H3,(H,23,24)
InChIKeyGRDWQJXEEGRBIV-UHFFFAOYSA-N
XLogP4.75
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(difluoromethoxy)benzamide
CID 3461304
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2433713
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide
CID 4511123
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903378
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
3-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 958576
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 28913269
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 21382690
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3,4-diethoxybenzamide
CID 43981375
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55394029

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethoxy)-3-ethoxybenzamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethoxy)-3-ethoxybenzamide (CID 4867897) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethoxy)-3-ethoxybenzamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethoxy)-3-ethoxybenzamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethoxy)-3-ethoxybenzamide is CCOc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OC(F)F.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethoxy)-3-ethoxybenzamide?
The InChIKey is GRDWQJXEEGRBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O3S/c1-2-25-15-9-11(7-8-14(15)26-19(20)21)17(24)23-18-13(10-22)12-5-3-4-6-16(12)27-18/h7-9,19H,2-6H2,1H3,(H,23,24).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethoxy)-3-ethoxybenzamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethoxy)-3-ethoxybenzamide has a molecular weight of 392.43 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 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)-4-(difluoromethoxy)-3-ethoxybenzamide is sourced from PubChem (CID 4867897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).