(6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H21FN2O2S — CID 1222797

IUPAC(6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC[C@@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(N)=O)C1
InChIInChI=1S/C19H21FN2O2S/c1-2-3-11-4-9-14-15(10-11)25-19(16(14)17(21)23)22-18(24)12-5-7-13(20)8-6-12/h5-8,11H,2-4,9-10H2,1H3,(H2,21,23)(H,22,24)/t11-/m1/s1
InChIKeyZMBCZCPSOUEKGO-LLVKDONJSA-N
MW360.45 g/mol
LogP4.14
Rot. Bonds5

About (6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1222797) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is (6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1222797
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC Name(6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC[C@@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(N)=O)C1
InChIInChI=1S/C19H21FN2O2S/c1-2-3-11-4-9-14-15(10-11)25-19(16(14)17(21)23)22-18(24)12-5-7-13(20)8-6-12/h5-8,11H,2-4,9-10H2,1H3,(H2,21,23)(H,22,24)/t11-/m1/s1
InChIKeyZMBCZCPSOUEKGO-LLVKDONJSA-N
XLogP4.14
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[(4-methoxybenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3611910
2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3783108
(6S)-2-[(3-chlorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1011933
N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide
CID 2930784
(6S)-2-benzamido-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903624
N-[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylfuran-3-carboxamide
CID 40579576
ethyl N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
CID 3711663
2-[(4-fluorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4596701
N-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
CID 40579606
(1R,6S)-6-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7106417
(6R)-2-[(2,4-dimethoxybenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40579559
(Z)-4-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
CID 2164332

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1222797) is (6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC[C@@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(N)=O)C1.
What is the InChIKey of (6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZMBCZCPSOUEKGO-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c1-2-3-11-4-9-14-15(10-11)25-19(16(14)17(21)23)22-18(24)12-5-7-13(20)8-6-12/h5-8,11H,2-4,9-10H2,1H3,(H2,21,23)(H,22,24)/t11-/m1/s1.
What are the key properties of (6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 360.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1222797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).