(6R)-2-amino-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H24N2O2S — CID 40569862

IUPAC(6R)-2-amino-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(N)c2C(=O)NCc2ccco2)C1
InChIInChI=1S/C18H24N2O2S/c1-18(2,3)11-6-7-13-14(9-11)23-16(19)15(13)17(21)20-10-12-5-4-8-22-12/h4-5,8,11H,6-7,9-10,19H2,1-3H3,(H,20,21)/t11-/m1/s1
InChIKeyDQGGBGSWOOCOBQ-LLVKDONJSA-N
MW332.47 g/mol
LogP4.00
Rot. Bonds3

About (6R)-2-amino-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-2-amino-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 40569862) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is (6R)-2-amino-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-2-amino-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID40569862
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name(6R)-2-amino-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(N)c2C(=O)NCc2ccco2)C1
InChIInChI=1S/C18H24N2O2S/c1-18(2,3)11-6-7-13-14(9-11)23-16(19)15(13)17(21)20-10-12-5-4-8-22-12/h4-5,8,11H,6-7,9-10,19H2,1-3H3,(H,20,21)/t11-/m1/s1
InChIKeyDQGGBGSWOOCOBQ-LLVKDONJSA-N
XLogP4.00
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126092028
(6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126089178
(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126099610
(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126084884
(6R)-6-tert-butyl-2-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126097756
(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-methoxy-2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126092161
(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126090806
(6S)-6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126093005
(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126090800
(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126096995
(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126094164
(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126093398

Frequently Asked Questions

What is the IUPAC name of (6R)-2-amino-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-2-amino-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 40569862) is (6R)-2-amino-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-2-amino-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-2-amino-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N)c2C(=O)NCc2ccco2)C1.
What is the InChIKey of (6R)-2-amino-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DQGGBGSWOOCOBQ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-18(2,3)11-6-7-13-14(9-11)23-16(19)15(13)17(21)20-10-12-5-4-8-22-12/h4-5,8,11H,6-7,9-10,19H2,1-3H3,(H,20,21)/t11-/m1/s1.
What are the key properties of (6R)-2-amino-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-2-amino-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-amino-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 40569862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).