N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2,5-dichlorophenyl)furan-2-carboxamide

C24H24Cl2N2O3S — CID 17117840

IUPACN-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2,5-dichlorophenyl)furan-2-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)c2C(N)=O)C1
InChIInChI=1S/C24H24Cl2N2O3S/c1-24(2,3)12-4-6-14-19(10-12)32-23(20(14)21(27)29)28-22(30)18-9-8-17(31-18)15-11-13(25)5-7-16(15)26/h5,7-9,11-12H,4,6,10H2,1-3H3,(H2,27,29)(H,28,30)
InChIKeyQUZAMNQCNZUWCJ-UHFFFAOYSA-N
MW491.44 g/mol
LogP6.82
Rot. Bonds4

About N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2,5-dichlorophenyl)furan-2-carboxamide

N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2,5-dichlorophenyl)furan-2-carboxamide (PubChem CID 17117840) has the molecular formula C24H24Cl2N2O3S and a molecular weight of 491.44 g/mol. Its IUPAC name is N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2,5-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2,5-dichlorophenyl)furan-2-carboxamide
PubChem CID17117840
Molecular FormulaC24H24Cl2N2O3S
Molecular Weight491.44 g/mol
Exact Mass490.09
IUPAC NameN-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2,5-dichlorophenyl)furan-2-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)c2C(N)=O)C1
InChIInChI=1S/C24H24Cl2N2O3S/c1-24(2,3)12-4-6-14-19(10-12)32-23(20(14)21(27)29)28-22(30)18-9-8-17(31-18)15-11-13(25)5-7-16(15)26/h5,7-9,11-12H,4,6,10H2,1-3H3,(H2,27,29)(H,28,30)
InChIKeyQUZAMNQCNZUWCJ-UHFFFAOYSA-N
XLogP6.82
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.44
LogP ≤ 56.82
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
2-[(2,5-dichlorobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3470563
N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 40836905
N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 2983787
6-tert-butyl-2-[(3,4-dichlorobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17115871
(6R)-6-tert-butyl-2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1008935
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
ethyl 6-tert-butyl-2-[(2,5-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4619022
methyl 6-tert-butyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862744
(6S)-6-tert-butyl-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2283929
6-tert-butyl-2-[(3-chloro-4-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17109939
methyl N-[(6S)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate
CID 873759

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2,5-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2,5-dichlorophenyl)furan-2-carboxamide (CID 17117840) is N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2,5-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2,5-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2,5-dichlorophenyl)furan-2-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)c2C(N)=O)C1.
What is the InChIKey of N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2,5-dichlorophenyl)furan-2-carboxamide?
The InChIKey is QUZAMNQCNZUWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O3S/c1-24(2,3)12-4-6-14-19(10-12)32-23(20(14)21(27)29)28-22(30)18-9-8-17(31-18)15-11-13(25)5-7-16(15)26/h5,7-9,11-12H,4,6,10H2,1-3H3,(H2,27,29)(H,28,30).
What are the key properties of N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2,5-dichlorophenyl)furan-2-carboxamide?
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2,5-dichlorophenyl)furan-2-carboxamide has a molecular weight of 491.44 g/mol, XLogP of 6.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2,5-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17117840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).