(4R)-4-(tert-butylsulfinylamino)-N-(4,7-dimethyl-2,3,7,7a-tetrahydro-1-benzothiophen-5-yl)cyclohex-2-ene-1-carboxamide

C21H32N2O2S2 — CID 70892524

IUPAC(4R)-4-(tert-butylsulfinylamino)-N-(4,7-dimethyl-2,3,7,7a-tetrahydro-1-benzothiophen-5-yl)cyclohex-2-ene-1-carboxamide
SMILESCC1=C2CCSC2C(C)C=C1NC(=O)C1C=C[C@H](NS(=O)C(C)(C)C)CC1
InChIInChI=1S/C21H32N2O2S2/c1-13-12-18(14(2)17-10-11-26-19(13)17)22-20(24)15-6-8-16(9-7-15)23-27(25)21(3,4)5/h6,8,12-13,15-16,19,23H,7,9-11H2,1-5H3,(H,22,24)/t13?,15?,16-,19?,27?/m0/s1
InChIKeyFVEBXKSSWLIPOK-ZMTYCXDISA-N
MW408.63 g/mol
LogP3.84
Rot. Bonds4

About (4R)-4-(tert-butylsulfinylamino)-N-(4,7-dimethyl-2,3,7,7a-tetrahydro-1-benzothiophen-5-yl)cyclohex-2-ene-1-carboxamide

(4R)-4-(tert-butylsulfinylamino)-N-(4,7-dimethyl-2,3,7,7a-tetrahydro-1-benzothiophen-5-yl)cyclohex-2-ene-1-carboxamide (PubChem CID 70892524) has the molecular formula C21H32N2O2S2 and a molecular weight of 408.63 g/mol. Its IUPAC name is (4R)-4-(tert-butylsulfinylamino)-N-(4,7-dimethyl-2,3,7,7a-tetrahydro-1-benzothiophen-5-yl)cyclohex-2-ene-1-carboxamide.

Molecular Properties

Compound Name(4R)-4-(tert-butylsulfinylamino)-N-(4,7-dimethyl-2,3,7,7a-tetrahydro-1-benzothiophen-5-yl)cyclohex-2-ene-1-carboxamide
PubChem CID70892524
Molecular FormulaC21H32N2O2S2
Molecular Weight408.63 g/mol
Exact Mass408.19
IUPAC Name(4R)-4-(tert-butylsulfinylamino)-N-(4,7-dimethyl-2,3,7,7a-tetrahydro-1-benzothiophen-5-yl)cyclohex-2-ene-1-carboxamide
SMILESCC1=C2CCSC2C(C)C=C1NC(=O)C1C=C[C@H](NS(=O)C(C)(C)C)CC1
InChIInChI=1S/C21H32N2O2S2/c1-13-12-18(14(2)17-10-11-26-19(13)17)22-20(24)15-6-8-16(9-7-15)23-27(25)21(3,4)5/h6,8,12-13,15-16,19,23H,7,9-11H2,1-5H3,(H,22,24)/t13?,15?,16-,19?,27?/m0/s1
InChIKeyFVEBXKSSWLIPOK-ZMTYCXDISA-N
XLogP3.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.63
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(tert-butylsulfinylamino)-N-(4,7-dimethyl-2,3,7,7a-tetrahydro-1-benzothiophen-5-yl)cyclohex-2-ene-1-carboxamide?
The IUPAC name of (4R)-4-(tert-butylsulfinylamino)-N-(4,7-dimethyl-2,3,7,7a-tetrahydro-1-benzothiophen-5-yl)cyclohex-2-ene-1-carboxamide (CID 70892524) is (4R)-4-(tert-butylsulfinylamino)-N-(4,7-dimethyl-2,3,7,7a-tetrahydro-1-benzothiophen-5-yl)cyclohex-2-ene-1-carboxamide.
What is the SMILES notation for (4R)-4-(tert-butylsulfinylamino)-N-(4,7-dimethyl-2,3,7,7a-tetrahydro-1-benzothiophen-5-yl)cyclohex-2-ene-1-carboxamide?
The canonical SMILES for (4R)-4-(tert-butylsulfinylamino)-N-(4,7-dimethyl-2,3,7,7a-tetrahydro-1-benzothiophen-5-yl)cyclohex-2-ene-1-carboxamide is CC1=C2CCSC2C(C)C=C1NC(=O)C1C=C[C@H](NS(=O)C(C)(C)C)CC1.
What is the InChIKey of (4R)-4-(tert-butylsulfinylamino)-N-(4,7-dimethyl-2,3,7,7a-tetrahydro-1-benzothiophen-5-yl)cyclohex-2-ene-1-carboxamide?
The InChIKey is FVEBXKSSWLIPOK-ZMTYCXDISA-N. The full InChI is InChI=1S/C21H32N2O2S2/c1-13-12-18(14(2)17-10-11-26-19(13)17)22-20(24)15-6-8-16(9-7-15)23-27(25)21(3,4)5/h6,8,12-13,15-16,19,23H,7,9-11H2,1-5H3,(H,22,24)/t13?,15?,16-,19?,27?/m0/s1.
What are the key properties of (4R)-4-(tert-butylsulfinylamino)-N-(4,7-dimethyl-2,3,7,7a-tetrahydro-1-benzothiophen-5-yl)cyclohex-2-ene-1-carboxamide?
(4R)-4-(tert-butylsulfinylamino)-N-(4,7-dimethyl-2,3,7,7a-tetrahydro-1-benzothiophen-5-yl)cyclohex-2-ene-1-carboxamide has a molecular weight of 408.63 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(tert-butylsulfinylamino)-N-(4,7-dimethyl-2,3,7,7a-tetrahydro-1-benzothiophen-5-yl)cyclohex-2-ene-1-carboxamide is sourced from PubChem (CID 70892524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).