(E)-2-[(Z)-3-(tert-butylsulfanylamino)prop-1-enyl]-N-(4-methyl-2,3,5,6-tetrahydro-1H-inden-5-yl)pent-2-enamide

C22H34N2OS — CID 89074197

IUPAC(E)-2-[(Z)-3-(tert-butylsulfanylamino)prop-1-enyl]-N-(4-methyl-2,3,5,6-tetrahydro-1H-inden-5-yl)pent-2-enamide
SMILESCC/C=C(\C=C/CNSC(C)(C)C)C(=O)NC1CC=C2CCCC2=C1C
InChIInChI=1S/C22H34N2OS/c1-6-9-18(11-8-15-23-26-22(3,4)5)21(25)24-20-14-13-17-10-7-12-19(17)16(20)2/h8-9,11,13,20,23H,6-7,10,12,14-15H2,1-5H3,(H,24,25)/b11-8-,18-9+
InChIKeyVSCCORIZGVGCJO-WQCBIJBOSA-N
MW374.59 g/mol
LogP5.23
Rot. Bonds7

About (E)-2-[(Z)-3-(tert-butylsulfanylamino)prop-1-enyl]-N-(4-methyl-2,3,5,6-tetrahydro-1H-inden-5-yl)pent-2-enamide

(E)-2-[(Z)-3-(tert-butylsulfanylamino)prop-1-enyl]-N-(4-methyl-2,3,5,6-tetrahydro-1H-inden-5-yl)pent-2-enamide (PubChem CID 89074197) has the molecular formula C22H34N2OS and a molecular weight of 374.59 g/mol. Its IUPAC name is (E)-2-[(Z)-3-(tert-butylsulfanylamino)prop-1-enyl]-N-(4-methyl-2,3,5,6-tetrahydro-1H-inden-5-yl)pent-2-enamide.

Molecular Properties

Compound Name(E)-2-[(Z)-3-(tert-butylsulfanylamino)prop-1-enyl]-N-(4-methyl-2,3,5,6-tetrahydro-1H-inden-5-yl)pent-2-enamide
PubChem CID89074197
Molecular FormulaC22H34N2OS
Molecular Weight374.59 g/mol
Exact Mass374.24
IUPAC Name(E)-2-[(Z)-3-(tert-butylsulfanylamino)prop-1-enyl]-N-(4-methyl-2,3,5,6-tetrahydro-1H-inden-5-yl)pent-2-enamide
SMILESCC/C=C(\C=C/CNSC(C)(C)C)C(=O)NC1CC=C2CCCC2=C1C
InChIInChI=1S/C22H34N2OS/c1-6-9-18(11-8-15-23-26-22(3,4)5)21(25)24-20-14-13-17-10-7-12-19(17)16(20)2/h8-9,11,13,20,23H,6-7,10,12,14-15H2,1-5H3,(H,24,25)/b11-8-,18-9+
InChIKeyVSCCORIZGVGCJO-WQCBIJBOSA-N
XLogP5.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(Z)-3-(tert-butylsulfanylamino)prop-1-enyl]-N-(4-methyl-2,3,5,6-tetrahydro-1H-inden-5-yl)pent-2-enamide?
The IUPAC name of (E)-2-[(Z)-3-(tert-butylsulfanylamino)prop-1-enyl]-N-(4-methyl-2,3,5,6-tetrahydro-1H-inden-5-yl)pent-2-enamide (CID 89074197) is (E)-2-[(Z)-3-(tert-butylsulfanylamino)prop-1-enyl]-N-(4-methyl-2,3,5,6-tetrahydro-1H-inden-5-yl)pent-2-enamide.
What is the SMILES notation for (E)-2-[(Z)-3-(tert-butylsulfanylamino)prop-1-enyl]-N-(4-methyl-2,3,5,6-tetrahydro-1H-inden-5-yl)pent-2-enamide?
The canonical SMILES for (E)-2-[(Z)-3-(tert-butylsulfanylamino)prop-1-enyl]-N-(4-methyl-2,3,5,6-tetrahydro-1H-inden-5-yl)pent-2-enamide is CC/C=C(\C=C/CNSC(C)(C)C)C(=O)NC1CC=C2CCCC2=C1C.
What is the InChIKey of (E)-2-[(Z)-3-(tert-butylsulfanylamino)prop-1-enyl]-N-(4-methyl-2,3,5,6-tetrahydro-1H-inden-5-yl)pent-2-enamide?
The InChIKey is VSCCORIZGVGCJO-WQCBIJBOSA-N. The full InChI is InChI=1S/C22H34N2OS/c1-6-9-18(11-8-15-23-26-22(3,4)5)21(25)24-20-14-13-17-10-7-12-19(17)16(20)2/h8-9,11,13,20,23H,6-7,10,12,14-15H2,1-5H3,(H,24,25)/b11-8-,18-9+.
What are the key properties of (E)-2-[(Z)-3-(tert-butylsulfanylamino)prop-1-enyl]-N-(4-methyl-2,3,5,6-tetrahydro-1H-inden-5-yl)pent-2-enamide?
(E)-2-[(Z)-3-(tert-butylsulfanylamino)prop-1-enyl]-N-(4-methyl-2,3,5,6-tetrahydro-1H-inden-5-yl)pent-2-enamide has a molecular weight of 374.59 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(Z)-3-(tert-butylsulfanylamino)prop-1-enyl]-N-(4-methyl-2,3,5,6-tetrahydro-1H-inden-5-yl)pent-2-enamide is sourced from PubChem (CID 89074197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).