N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

C21H18Cl2N2O3S — CID 40836905

IUPACN-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c2C(N)=O)C1
InChIInChI=1S/C21H18Cl2N2O3S/c1-10-2-4-12-17(8-10)29-21(18(12)19(24)26)25-20(27)16-7-6-15(28-16)11-3-5-13(22)14(23)9-11/h3,5-7,9-10H,2,4,8H2,1H3,(H2,24,26)(H,25,27)/t10-/m1/s1
InChIKeyGUNSPQJZOQQFNN-SNVBAGLBSA-N
MW449.36 g/mol
LogP5.79
Rot. Bonds4

About N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 40836905) has the molecular formula C21H18Cl2N2O3S and a molecular weight of 449.36 g/mol. Its IUPAC name is N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
PubChem CID40836905
Molecular FormulaC21H18Cl2N2O3S
Molecular Weight449.36 g/mol
Exact Mass448.04
IUPAC NameN-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c2C(N)=O)C1
InChIInChI=1S/C21H18Cl2N2O3S/c1-10-2-4-12-17(8-10)29-21(18(12)19(24)26)25-20(27)16-7-6-15(28-16)11-3-5-13(22)14(23)9-11/h3,5-7,9-10H,2,4,8H2,1H3,(H2,24,26)(H,25,27)/t10-/m1/s1
InChIKeyGUNSPQJZOQQFNN-SNVBAGLBSA-N
XLogP5.79
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.36
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 26020831
N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 30554024
N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide
CID 725810
N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide
CID 725809
5-(4-bromophenyl)-N-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide
CID 30667498
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide
CID 19240965
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17117840
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-chlorophenyl)furan-2-carboxamide
CID 1325870
(6S)-2-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353
N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-(4-chlorophenyl)furan-2-carboxamide
CID 4503991
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-4-carboxamide
CID 4771760

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (CID 40836905) is N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is C[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c2C(N)=O)C1.
What is the InChIKey of N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The InChIKey is GUNSPQJZOQQFNN-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3S/c1-10-2-4-12-17(8-10)29-21(18(12)19(24)26)25-20(27)16-7-6-15(28-16)11-3-5-13(22)14(23)9-11/h3,5-7,9-10H,2,4,8H2,1H3,(H2,24,26)(H,25,27)/t10-/m1/s1.
What are the key properties of N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 449.36 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 40836905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).